N-(2,2,2-trifluoroethyl)pyridin-4-amine

• ChemBase ID: 241601
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(CNc1ccncc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccncc1)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)5-12-6-1-3-11-4-2-6/h1-4H,5H2,(H,11,12)
• InChIKey: TUKVLFRRTNWHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)pyridin-4-amine
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)pyridin-4-amine
• Synonyms: N-(2,2,2-trifluoroethyl)pyridin-4-amine

Database IDs

• MDL Number: MFCD11118880
• PubChem SID: 164297511
• PubChem CID: 12702855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20020637
• LogD (pH = 7.4): 0.33250976
• Log P: 1.1834477
• Molar Refractivity: 39.545 cm^3
• Polarizability: 13.6796 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%