2-(trifluoromethyl)pyridin-4-amine

• ChemBase ID: 61824
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1(cc(ccn1)N)C(F)(F)F
• Canonical SMILES: FC(c1nccc(c1)N)(F)F
• InChI: InChI=1S/C6H5F3N2/c7-6(8,9)5-3-4(10)1-2-11-5/h1-3H,(H2,10,11)
• InChIKey: LYNBZRJTRHTSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridin-4-amine
• IUPAC Traditional name: 2-(trifluoromethyl)pyridin-4-amine
• Synonyms: 4-AMINO-2-TRIFLUOROMETHYLPYRIDINE; 4-Amino-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 147149-98-2
• MDL Number: MFCD09056877
• PubChem SID: 162027563
• PubChem CID: 10261388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99520546
• LogD (pH = 7.4): 1.1871912
• Log P: 1.1903462
• Molar Refractivity: 34.2032 cm^3
• Polarizability: 11.89497 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%