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

• ChemBase ID: 814849
• Molecular Formular: C9H11F3N2
• Molecular Mass: 204.1922496
• Monoisotopic Mass: 204.08743302
• SMILES: C(CCc1c(nccc1)C(F)(F)F)N
• Canonical SMILES: NCCCc1cccnc1C(F)(F)F
• InChI: InChI=1S/C9H11F3N2/c10-9(11,12)8-7(3-1-5-13)4-2-6-14-8/h2,4,6H,1,3,5,13H2
• InChIKey: RPZVXRJSRATLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060811-15-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1418353
• LogD (pH = 7.4): -0.6192394
• Log P: 1.8782705
• Molar Refractivity: 47.3322 cm^3
• Polarizability: 17.531424 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%