2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate

• ChemBase ID: 264764
• Molecular Formular: C10H8ClF3N2O3
• Molecular Mass: 296.6303296
• Monoisotopic Mass: 296.01755447
• SMILES: c1(c(cc(NC(=O)OCC(F)(F)F)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C10H8ClF3N2O3/c11-7-3-5(1-2-6(7)8(15)17)16-9(18)19-4-10(12,13)14/h1-3H,4H2,(H2,15,17)(H,16,18)
• InChIKey: XRPPSSMKBWADFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-carbamoyl-3-chlorophenyl)carbamate

Database IDs

• MDL Number: MFCD20441508
• PubChem SID: 164320674
• PubChem CID: 54592541

CALCULATED PROPERTIES

• Acid pKa: 12.4751005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2400284
• LogD (pH = 7.4): 2.240027
• Log P: 2.2400286
• Molar Refractivity: 61.8779 cm^3
• Polarizability: 22.235016 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%