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Pharmaceutical impurity

Fluoxetine-d5 Hydrochloride

Fluoxetine-d5 Hydrochloride is listed in the pharmaceutical impurity collection under CAS 1173020-43-3. Its represented structure has formula C17H19ClF3NO and a calculated molecular weight of 350.82 g/mol.

2D chemical structure

H C l 2 H 2 H 2 H N H O F F F 2 H 2 H

Chemical identity

Catalog name
Fluoxetine-d5 Hydrochloride
Common name
Fluoxetine-d5 Hydrochloride
Chemical name
N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CAS
1173020-43-3
SMILES
Cl.[2H]c1c([2H])c([2H])c(C(CCNC)Oc2ccc(C(F)(F)F)cc2)c([2H])c1[2H]
InChI
InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/i2D,3D,4D,5D,6D;
InChIKey
GIYXAJPCNFJEHY-CERKJNTMSA-N
Associated API
Fluoxetine

Record ID: Afe336f7fb42a

Computed properties

C17H19ClF3NO Molecular formula
350.8225 g/molMolecular weight
350.1421 DaMonoisotopic exact mass
21.26 ŲTopological polar surface area
4.8568 Calculated LogP (Wildman–Crippen)
87.0467 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components. The structure contains 5 isotopically specified atoms. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl F H N O 0 4 8 12 16 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight350.822558.20
Calculated LogP (Wildman–Crippen)4.856888.38
Topological polar surface area21.267.68
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H19ClF3NOdimensionless
Molecular weight350.8225g/mol
Monoisotopic exact mass350.1421Da
Topological polar surface area21.26Ų
Calculated LogP (Wildman–Crippen)4.8568dimensionless
Molar refractivity (Wildman–Crippen)87.0467cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms23count
Heteroatoms6count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2941fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms5count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area146.6512Ų
Valence electrons126count
Radical electrons0count
Bertz complexity788.9158index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Fluoxetine-d5 Hydrochloride

Qualification and safety assessment of Fluoxetine-d5 Hydrochloride

Explore toxicological qualification of Fluoxetine-d5 Hydrochloride and ICH M7 mutagenic impurity assessment of Fluoxetine-d5 Hydrochloride for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Fluoxetine-d5 Hydrochloride and acceptable intake and limit justification for Fluoxetine-d5 Hydrochloride. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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