2,2,2-trifluoroethyl N-{4-[cyclohexyl(methyl)amino]-3-fluorophenyl}carbamate hydrochloride

• ChemBase ID: 275917
• Molecular Formular: C16H21ClF4N2O2
• Molecular Mass: 384.7967528
• Monoisotopic Mass: 384.12276848
• SMILES: c1(N(C2CCCCC2)C)c(cc(NC(=O)OCC(F)(F)F)cc1)F.Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)N(C1CCCCC1)C)OCC(F)(F)F.Cl
• InChI: InChI=1S/C16H20F4N2O2.ClH/c1-22(12-5-3-2-4-6-12)14-8-7-11(9-13(14)17)21-15(23)24-10-16(18,19)20;/h7-9,12H,2-6,10H2,1H3,(H,21,23);1H
• InChIKey: CJVRSYUQEDQCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{4-[cyclohexyl(methyl)amino]-3-fluorophenyl}carbamate hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{4-[cyclohexyl(methyl)amino]-3-fluorophenyl}carbamate hydrochloride
• Synonyms: 2,2,2-trifluoroethyl N-{4-[cyclohexyl(methyl)amino]-3-fluorophenyl}carbamate hydrochloride

Database IDs

• MDL Number: MFCD19381982
• PubChem SID: 164331827
• PubChem CID: 54593926

CALCULATED PROPERTIES

• Acid pKa: 13.3153515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8353367
• LogD (pH = 7.4): 4.835359
• Log P: 4.83536
• Molar Refractivity: 83.6539 cm^3
• Polarizability: 30.157736 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.004

Product Information

• Purity: 95%