3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propan-1-ol

• ChemBase ID: 49531
• Molecular Formular: C9H10ClF3N2O
• Molecular Mass: 254.6367096
• Monoisotopic Mass: 254.04337529
• SMILES: C(c1cc(c(nc1)NCCCO)Cl)(F)(F)F
• Canonical SMILES: OCCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H10ClF3N2O/c10-7-4-6(9(11,12)13)5-15-8(7)14-2-1-3-16/h4-5,16H,1-3H2,(H,14,15)
• InChIKey: LWLJBBBOBFVMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propan-1-ol
• Synonyms: 3-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}-1-propanol

Database IDs

• MDL Number: MFCD11123141
• PubChem SID: 162054294
• PubChem CID: 29561372

CALCULATED PROPERTIES

• Acid pKa: 15.932807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.667476
• LogD (pH = 7.4): 1.67447
• Log P: 1.67456
• Molar Refractivity: 56.3446 cm^3
• Polarizability: 19.98769 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