3-[6-(trifluoromethyl)pyridin-2-yl]propan-1-amine

• ChemBase ID: 814847
• Molecular Formular: C9H11F3N2
• Molecular Mass: 204.1922496
• Monoisotopic Mass: 204.08743302
• SMILES: C(CCc1nc(ccc1)C(F)(F)F)N
• Canonical SMILES: NCCCc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2/c10-9(11,12)8-5-1-3-7(14-8)4-2-6-13/h1,3,5H,2,4,6,13H2
• InChIKey: WFSVLEBMKMQQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(trifluoromethyl)pyridin-2-yl]propan-1-amine
• IUPAC Traditional name: 3-[6-(trifluoromethyl)pyridin-2-yl]propan-1-amine
• Synonyms: 3-(6-(trifluoromethyl)pyridin-2-yl)propan-1-amine

Database IDs

• CAS Number: 1060811-12-2

CALCULATED PROPERTIES

• Log P: 1.7521864
• Molar Refractivity: 46.9084 cm^3
• Polarizability: 17.531027 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2677561
• LogD (pH = 7.4): -0.7441516

PROPERTIES

Product Information

• Purity: 98%