2,2,2-trifluoroethyl N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 281140
• Molecular Formular: C10H6ClF6NO2
• Molecular Mass: 321.6035592
• Monoisotopic Mass: 320.99912544
• SMILES: c1(C(F)(F)F)c(NC(=O)OCC(F)(F)F)c(Cl)ccc1
• Canonical SMILES: O=C(Nc1c(Cl)cccc1C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H6ClF6NO2/c11-6-3-1-2-5(10(15,16)17)7(6)18-8(19)20-4-9(12,13)14/h1-3H,4H2,(H,18,19)
• InChIKey: DSSQJNSJTODGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-chloro-6-(trifluoromethyl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-chloro-6-(trifluoromethyl)phenylcarbamate

Database IDs

• MDL Number: MFCD11099849
• PubChem SID: 180666671
• PubChem CID: 39871527

CALCULATED PROPERTIES

• Acid pKa: 11.871325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2672367
• LogD (pH = 7.4): 4.267223
• Log P: 4.2672367
• Molar Refractivity: 58.7732 cm^3
• Polarizability: 20.936129 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%