2-[4-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase ID: 806688
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: NCCc1cnccc1C(F)(F)F
• Canonical SMILES: NCCc1cnccc1C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7-2-4-13-5-6(7)1-3-12/h2,4-5H,1,3,12H2
• InChIKey: QDWLBCPOTMKDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)pyridin-3-yl]ethanamine
• Synonyms: 2-(4-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHYLAMINE

Database IDs

• CAS Number: 910386-63-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9552556
• LogD (pH = 7.4): -1.1082536
• Log P: 1.0478516
• Molar Refractivity: 43.1032 cm^3
• Polarizability: 15.726988 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%