3-chloro-N-cyclohexyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 49739
• Molecular Formular: C12H14ClF3N2
• Molecular Mass: 278.7011696
• Monoisotopic Mass: 278.0797608
• SMILES: C(c1cc(c(nc1)NC1CCCCC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NC1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C12H14ClF3N2/c13-10-6-8(12(14,15)16)7-17-11(10)18-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,17,18)
• InChIKey: JJXQBNRIWQKFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclohexyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-cyclohexyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Chloro-N-cyclohexyl-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD11120883
• PubChem SID: 162054502
• PubChem CID: 29289613

CALCULATED PROPERTIES

• Acid pKa: 18.420965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0973887
• LogD (pH = 7.4): 4.103889
• Log P: 4.103973
• Molar Refractivity: 66.2011 cm^3
• Polarizability: 23.969574 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false