N-(butan-2-yl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 49427
• Molecular Formular: C10H12ClF3N2
• Molecular Mass: 252.6638896
• Monoisotopic Mass: 252.06411073
• SMILES: C(c1cc(c(nc1)NC(CC)C)Cl)(F)(F)F
• Canonical SMILES: CCC(Nc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C10H12ClF3N2/c1-3-6(2)16-9-8(11)4-7(5-15-9)10(12,13)14/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: BZASFESHTCFZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-(sec-butyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-(sec-Butyl)-3-chloro-5-(trifluoromethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD11118518
• PubChem SID: 162054190
• PubChem CID: 43079604

CALCULATED PROPERTIES

• Acid pKa: 18.631124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5939825
• LogD (pH = 7.4): 3.6005235
• Log P: 3.6006076
• Molar Refractivity: 58.8783 cm^3
• Polarizability: 21.055565 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false