6-chloro-5-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 289547
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: Nc1cc(C(F)(F)F)c(Cl)nc1
• Canonical SMILES: Nc1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H4ClF3N2/c7-5-4(6(8,9)10)1-3(11)2-12-5/h1-2H,11H2
• InChIKey: UMEYJHZYKYUOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 6-chloro-5-(trifluoromethyl)pyridin-3-amine
• Synonyms: 6-Chloro-5-(trifluoromethyl)pyridin-3-amine

Database IDs

• CAS Number: 99368-68-0
• PubChem SID: 180675078
• PubChem CID: 13532244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6287118
• LogD (pH = 7.4): 1.6287177
• Log P: 1.6287178
• Molar Refractivity: 40.4413 cm^3
• Polarizability: 13.964177 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%