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

• ChemBase ID: 262800
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(CNc1ncccc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccccn1)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)5-12-6-3-1-2-4-11-6/h1-4H,5H2,(H,11,12)
• InChIKey: LZTQCRYXEBMFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11124025
• PubChem SID: 164318710
• PubChem CID: 12702856

CALCULATED PROPERTIES

• Acid pKa: 15.888487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8239905
• LogD (pH = 7.4): 1.7222756
• Log P: 1.7779052
• Molar Refractivity: 39.8585 cm^3
• Polarizability: 13.683332 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%