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

• ChemBase ID: 251011
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(COC(=O)Nc1ccc(cc1)C)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C)OCC(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c1-7-2-4-8(5-3-7)14-9(15)16-6-10(11,12)13/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: MCKVKWZCFNPYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07692334
• PubChem SID: 164306921
• PubChem CID: 8891630

CALCULATED PROPERTIES

• Acid pKa: 13.174841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.298765
• LogD (pH = 7.4): 3.2987642
• Log P: 3.298765
• Molar Refractivity: 53.0359 cm^3
• Polarizability: 18.951336 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%