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

• ChemBase ID: 815122
• Molecular Formular: C9H11F3N2
• Molecular Mass: 204.1922496
• Monoisotopic Mass: 204.08743302
• SMILES: C(CCc1nccc(c1)C(F)(F)F)N
• Canonical SMILES: NCCCc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2/c10-9(11,12)7-3-5-14-8(6-7)2-1-4-13/h3,5-6H,1-2,4,13H2
• InChIKey: PZWFDSFUWMECNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)pyridin-2-yl]propan-1-amine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)pyridin-2-yl]propan-1-amine
• Synonyms: 3-(4-(trifluoromethyl)pyridin-2-yl)propan-1-amine

Database IDs

• CAS Number: 1060805-62-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6612068
• LogD (pH = 7.4): -1.1300985
• Log P: 1.3663361
• Molar Refractivity: 47.2804 cm^3
• Polarizability: 17.527056 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%