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

• ChemBase ID: 802809
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: NCc1c(cncc1)C(F)(F)F
• Canonical SMILES: NCc1ccncc1C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-4-12-2-1-5(6)3-11/h1-2,4H,3,11H2
• InChIKey: SHQZCVNMYKUWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [3-(trifluoromethyl)pyridin-4-yl]methanamine
• Synonyms: C-(3-TRIFLUOROMETHYL-PYRIDIN-4-YL)-METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.148023
• LogD (pH = 7.4): -0.84068596
• Log P: 0.7591903
• Molar Refractivity: 38.3482 cm^3
• Polarizability: 13.9994 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%