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

• ChemBase ID: 814848
• Molecular Formular: C9H11F3N2
• Molecular Mass: 204.1922496
• Monoisotopic Mass: 204.08743302
• SMILES: C(CCc1cc(ncc1)C(F)(F)F)N
• Canonical SMILES: NCCCc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2/c10-9(11,12)8-6-7(2-1-4-13)3-5-14-8/h3,5-6H,1-2,4,13H2
• InChIKey: XIIDQHCSAHTGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060811-13-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1418867
• LogD (pH = 7.4): -0.61926365
• Log P: 1.8782705
• Molar Refractivity: 47.3322 cm^3
• Polarizability: 17.529322 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%