2,2,2-trifluoroethyl N-{2-[(difluoromethyl)sulfanyl]phenyl}carbamate

• ChemBase ID: 281146
• Molecular Formular: C10H8F5NO2S
• Molecular Mass: 301.233036
• Monoisotopic Mass: 301.0195906
• SMILES: C(=O)(Nc1c(SC(F)F)cccc1)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1SC(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H8F5NO2S/c11-8(12)19-7-4-2-1-3-6(7)16-9(17)18-5-10(13,14)15/h1-4,8H,5H2,(H,16,17)
• InChIKey: QVBWTLPJKCENNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{2-[(difluoromethyl)sulfanyl]phenyl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{2-[(difluoromethyl)sulfanyl]phenyl}carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-[(difluoromethyl)thio]phenylcarbamate

Database IDs

• MDL Number: MFCD11099856
• PubChem SID: 180666677
• PubChem CID: 39871537

CALCULATED PROPERTIES

• Acid pKa: 12.439004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4731145
• LogD (pH = 7.4): 4.4731107
• Log P: 4.4731145
• Molar Refractivity: 60.9314 cm^3
• Polarizability: 21.91202 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%