ethyl N-{2-[(2-chloropyridin-3-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}carbamate

• ChemBase ID: 96258
• Molecular Formular: C11H10ClF6N3O2
• Molecular Mass: 365.6594192
• Monoisotopic Mass: 365.03657358
• SMILES: N(C(C(F)(F)F)(C(F)(F)F)Nc1c(nccc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)Nc1cccnc1Cl
• InChI: InChI=1S/C11H10ClF6N3O2/c1-2-23-8(22)21-9(10(13,14)15,11(16,17)18)20-6-4-3-5-19-7(6)12/h3-5,20H,2H2,1H3,(H,21,22)
• InChIKey: GABMOUBHCIIMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{2-[(2-chloropyridin-3-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}carbamate
• IUPAC Traditional name: ethyl N-{2-[(2-chloropyridin-3-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}carbamate
• Synonyms: ethyl N-[1-[(2-chloro-3-pyridyl)amino]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD00566208
• PubChem SID: 162082907
• PubChem CID: 2781219

CALCULATED PROPERTIES

• Acid pKa: 6.7844367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5010128
• LogD (pH = 7.4): 2.7854214
• Log P: 3.520913
• Molar Refractivity: 69.4722 cm^3
• Polarizability: 24.939507 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true