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

• ChemBase ID: 10164
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1c(ncc(c1)CN)C(F)(F)F
• Canonical SMILES: NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-2-1-5(3-11)4-12-6/h1-2,4H,3,11H2
• InChIKey: XPXVAYGVYBQKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(trifluoromethyl)pyridin-3-yl]methanamine
• Synonyms: [6-(Trifluoromethyl)pyridin-3-yl]methylamine; 5-(Aminomethyl)-2-(trifluoromethyl)pyridine 97%; 3-Aminomethyl-6-(trifluoromethyl)pyridine; 3-(AMINOMETHYL)-6-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 387350-39-2
• MDL Number: MFCD01862649
• PubChem SID: 160973471
• PubChem CID: 2737718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7854925
• LogD (pH = 7.4): -0.5503846
• Log P: 1.1450406
• Molar Refractivity: 37.9762 cm^3
• Polarizability: 14.002734 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64°C/0.4mm

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%