Pharmaceutical impurity

Fluralaner-014 HCl

Fluralaner-014 HCl is listed in the pharmaceutical impurity collection under CAS 1171331-39-7. Its represented structure has formula C4H8ClF3N2O and a calculated molecular weight of 192.57 g/mol.

2D chemical structure

Chemical identity

Catalog name: Fluralaner-014 HCl
Common name: Fluralaner-014 HCl
Chemical name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CAS: 1171331-39-7
SMILES: Cl.NCC(=O)NCC(F)(F)F
InChI: InChI=1S/C4H7F3N2O.ClH/c5-4(6,7)2-9-3(10)1-8;/h1-2,8H2,(H,9,10);1H
InChIKey: DBNFKWRZLGVLSH-UHFFFAOYSA-N

Record ID: Ad1ea4a6641f7

Computed properties

C4H8ClF3N2O Molecular formula

192.568 g/molMolecular weight

192.0277 DaMonoisotopic exact mass

55.12 Å²Topological polar surface area

0.0454 Calculated LogP (Wildman–Crippen)

35.3671 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

2 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.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	192.568	15.67
Calculated LogP (Wildman–Crippen)	0.0454	14.50
Topological polar surface area	55.12	36.00
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C4H8ClF3N2O	dimensionless
Molecular weight	192.568	g/mol
Monoisotopic exact mass	192.0277	Da
Topological polar surface area	55.12	Å²
Calculated LogP (Wildman–Crippen)	0.0454	dimensionless
Molar refractivity (Wildman–Crippen)	35.3671	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	2	count
Heavy atoms	11	count
Heteroatoms	7	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.75	fraction
Formal charge	0	e
Disconnected components	2	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	67.5351	Å²
Valence electrons	68	count
Radical electrons	0	count
Bertz complexity	126.9958	index
Balaban J	0	index

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 Fluralaner-014 HCl

Qualification and safety assessment of Fluralaner-014 HCl

Explore toxicological qualification of Fluralaner-014 HCl and ICH M7 mutagenic impurity assessment of Fluralaner-014 HCl for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Fluralaner-014 HCl and acceptable intake and limit justification for Fluralaner-014 HCl. 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.

Discuss an assessment for Fluralaner-014 HCl

Explore Altox services and software through the Altox Pharma-Hub.