2,2,2-trifluoroethyl N-(2-fluoro-5-methylphenyl)carbamate

• ChemBase ID: 281030
• Molecular Formular: C10H9F4NO2
• Molecular Mass: 251.1775728
• Monoisotopic Mass: 251.05694141
• SMILES: C(=O)(Nc1c(ccc(c1)C)F)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)OCC(F)(F)F
• InChI: InChI=1S/C10H9F4NO2/c1-6-2-3-7(11)8(4-6)15-9(16)17-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: USEQMRQOTONYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-fluoro-5-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-fluoro-5-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-fluoro-5-methylphenylcarbamate

Database IDs

• MDL Number: MFCD11099773
• PubChem SID: 180666561
• PubChem CID: 39871384

CALCULATED PROPERTIES

• Acid pKa: 11.968908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4414668
• LogD (pH = 7.4): 3.4414558
• Log P: 3.4414668
• Molar Refractivity: 53.2523 cm^3
• Polarizability: 18.85154 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%