4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butan-2-ol

• ChemBase ID: 49479
• Molecular Formular: C10H12ClF3N2O
• Molecular Mass: 268.6632896
• Monoisotopic Mass: 268.05902535
• SMILES: C(c1cc(c(nc1)NCCC(O)C)Cl)(F)(F)F
• Canonical SMILES: CC(CCNc1ncc(cc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C10H12ClF3N2O/c1-6(17)2-3-15-9-8(11)4-7(5-16-9)10(12,13)14/h4-6,17H,2-3H2,1H3,(H,15,16)
• InChIKey: CSHWZGNMBVDQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butan-2-ol
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butan-2-ol
• Synonyms: 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}-2-butanol

Database IDs

• MDL Number: MFCD13562483
• PubChem SID: 162054242
• PubChem CID: 53410038

CALCULATED PROPERTIES

• Acid pKa: 15.622504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0840528
• LogD (pH = 7.4): 2.0910451
• Log P: 2.091135
• Molar Refractivity: 60.7634 cm^3
• Polarizability: 21.775854 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false