2,2,2-trifluoroethyl N-(3-chloro-4-fluorophenyl)carbamate

• ChemBase ID: 281058
• Molecular Formular: C9H6ClF4NO2
• Molecular Mass: 271.5960528
• Monoisotopic Mass: 271.002319
• SMILES: C(COC(=O)Nc1cc(c(cc1)F)Cl)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)OCC(F)(F)F
• InChI: InChI=1S/C9H6ClF4NO2/c10-6-3-5(1-2-7(6)11)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: KPBAQGXPKDBHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-chloro-4-fluorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-chloro-4-fluorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-chloro-4-fluorophenylcarbamate

Database IDs

• MDL Number: MFCD11099802
• PubChem SID: 180666589
• PubChem CID: 39871433

CALCULATED PROPERTIES

• Acid pKa: 13.011713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5320902
• LogD (pH = 7.4): 3.5320892
• Log P: 3.5320902
• Molar Refractivity: 53.0159 cm^3
• Polarizability: 19.184917 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.543

Product Information

• Purity: 95%