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Pharmaceutical impurity

Etofenamate EP Impurity C

Etofenamate EP Impurity C is listed in the pharmaceutical impurity collection under CAS 101-23-5. Its represented structure has formula C13H10F3N and a calculated molecular weight of 237.22 g/mol.

2D chemical structure

F F F N H

Chemical identity

Catalog name
Etofenamate EP Impurity C
Common name
Etofenamate EP Impurity C
Chemical name
N-phenyl-3-(trifluoromethyl)aniline
CAS
101-23-5
SMILES
FC(F)(F)c1cccc(Nc2ccccc2)c1
InChI
InChI=1S/C13H10F3N/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9,17H
InChIKey
WJCRAVDPIMWFPG-UHFFFAOYSA-N
Associated API
Etofenamate

Record ID: A916300c452df

Computed properties

C13H10F3N Molecular formula
237.224 g/molMolecular weight
237.0765 DaMonoisotopic exact mass
12.03 ŲTopological polar surface area
4.449 Calculated LogP (Wildman–Crippen)
61.1687 cm³/molMolar refractivity (Wildman–Crippen)
1 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N 0 3 6 9 12 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 weight237.22426.88
Calculated LogP (Wildman–Crippen)4.44984.02
Topological polar surface area12.032.76
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H10F3Ndimensionless
Molecular weight237.224g/mol
Monoisotopic exact mass237.0765Da
Topological polar surface area12.03Ų
Calculated LogP (Wildman–Crippen)4.449dimensionless
Molar refractivity (Wildman–Crippen)61.1687cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms17count
Heteroatoms4count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0769fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area96.8999Ų
Valence electrons88count
Radical electrons0count
Bertz complexity491.5178index
Balaban J2.2316index

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 Etofenamate EP Impurity C

Qualification and safety assessment of Etofenamate EP Impurity C

Explore toxicological qualification of Etofenamate EP Impurity C and ICH M7 mutagenic impurity assessment of Etofenamate EP Impurity C for evaluation of this impurity in its pharmaceutical context.

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

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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.

Discuss an assessment for Etofenamate EP Impurity C

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