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

• ChemBase ID: 251039
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: C(COC(=O)Nc1cc(c(cc1)C)Cl)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)OCC(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2/c1-6-2-3-7(4-8(6)11)15-9(16)17-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: QYFYAIXYWODHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07850244
• PubChem SID: 164306949
• PubChem CID: 9115264

CALCULATED PROPERTIES

• Acid pKa: 13.045359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9028096
• LogD (pH = 7.4): 3.9028087
• Log P: 3.9028096
• Molar Refractivity: 57.8407 cm^3
• Polarizability: 20.94713 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.321

Product Information

• Purity: 95%