[2-(trifluoromethyl)pyridin-4-yl]methanamine

• ChemBase ID: 815474
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(N)c1cc(ncc1)C(F)(F)F
• Canonical SMILES: NCc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-3-5(4-11)1-2-12-6/h1-3H,4,11H2
• InChIKey: LETQLOMLPJORPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(trifluoromethyl)pyridin-4-yl]methanamine
• Synonyms: (2-(trifluoromethyl)pyridin-4-yl)methanamine

Database IDs

• CAS Number: 916304-20-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7938734
• LogD (pH = 7.4): -0.5890449
• Log P: 1.1450406
• Molar Refractivity: 37.9762 cm^3
• Polarizability: 14.002506 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%