4-methyl-6-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 52721
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1(c(cnc(c1)C(F)(F)F)N)C
• Canonical SMILES: Nc1cnc(cc1C)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c1-4-2-6(7(8,9)10)12-3-5(4)11/h2-3H,11H2,1H3
• InChIKey: GLJGKHHMJXKHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 4-methyl-6-(trifluoromethyl)pyridin-3-amine
• Synonyms: 4-Methyl-6-trifluoromethyl-pyridin-3-ylamine

Database IDs

• CAS Number: 944317-54-8
• MDL Number: MFCD11848206
• PubChem SID: 162057484
• PubChem CID: 49757951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7028137
• LogD (pH = 7.4): 1.7037556
• Log P: 1.7037677
• Molar Refractivity: 39.2444 cm^3
• Polarizability: 13.606623 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%