2,2,2-trifluoroethyl N-(2,4,5-trichlorophenyl)carbamate

• ChemBase ID: 281094
• Molecular Formular: C9H5Cl3F3NO2
• Molecular Mass: 322.4957096
• Monoisotopic Mass: 320.93379611
• SMILES: c1(cc(c(cc1Cl)Cl)Cl)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(Cl)c(cc1Cl)Cl)OCC(F)(F)F
• InChI: InChI=1S/C9H5Cl3F3NO2/c10-4-1-6(12)7(2-5(4)11)16-8(17)18-3-9(13,14)15/h1-2H,3H2,(H,16,17)
• InChIKey: ZWWUIXYWABFVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,4,5-trichlorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,4,5-trichlorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2,4,5-trichlorophenylcarbamate

Database IDs

• MDL Number: MFCD11099842
• PubChem SID: 180666625
• PubChem CID: 39871512

CALCULATED PROPERTIES

• Acid pKa: 12.238376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5974774
• LogD (pH = 7.4): 4.5974717
• Log P: 4.5974774
• Molar Refractivity: 62.4091 cm^3
• Polarizability: 23.288612 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.172

Product Information

• Purity: 95%