N-(2,2,2-trifluoroethyl)pyridin-3-amine

• ChemBase ID: 117994
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(CNc1cnccc1)(F)(F)F
• Canonical SMILES: FC(CNc1cccnc1)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)5-12-6-2-1-3-11-4-6/h1-4,12H,5H2
• InChIKey: VBKBVAMLBKRKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)pyridin-3-amine
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)pyridin-3-amine
• Synonyms: N-(2,2,2-trifluoroethyl)pyridin-3-amine

Database IDs

• CAS Number: 77262-40-9
• MDL Number: MFCD11986938
• PubChem SID: 162091117
• PubChem CID: 12702857

CALCULATED PROPERTIES

• Acid pKa: 18.84046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0730823
• LogD (pH = 7.4): 1.181815
• Log P: 1.1834477
• Molar Refractivity: 39.545 cm^3
• Polarizability: 13.683442 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.08276

Product Information

• Purity: 95+%