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

• ChemBase ID: 49300
• Molecular Formular: C10H12ClF3N2
• Molecular Mass: 252.6638896
• Monoisotopic Mass: 252.06411073
• SMILES: C(c1cc(c(nc1)NCCCC)Cl)(F)(F)F
• Canonical SMILES: CCCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H12ClF3N2/c1-2-3-4-15-9-8(11)5-7(6-16-9)10(12,13)14/h5-6H,2-4H2,1H3,(H,15,16)
• InChIKey: QFURDCJAWVILTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11119963
• PubChem SID: 162054063
• PubChem CID: 29272995

CALCULATED PROPERTIES

• Acid pKa: 19.314234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6215048
• LogD (pH = 7.4): 3.6285112
• Log P: 3.6286013
• Molar Refractivity: 59.0605 cm^3
• Polarizability: 21.05558 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false