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

• ChemBase ID: 52720
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(cnc(cc1Cl)C(F)(F)F)N
• Canonical SMILES: Nc1cnc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-3-1-5(6(8,9)10)12-2-4(3)11/h1-2H,11H2
• InChIKey: XKRQUYRYIFNHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)pyridin-3-amine
• Synonyms: 4-Chloro-6-(trifluoromethyl)pyridin-3-amine

Database IDs

• CAS Number: 1196153-86-2
• MDL Number: MFCD11848353
• PubChem SID: 162057483
• PubChem CID: 49757950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7943839
• LogD (pH = 7.4): 1.7943908
• Log P: 1.7943909
• Molar Refractivity: 39.008 cm^3
• Polarizability: 13.919635 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%; 98%