2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate

• ChemBase ID: 277050
• Molecular Formular: C11H10F4N2O3
• Molecular Mass: 294.2023128
• Monoisotopic Mass: 294.06275507
• SMILES: c1(c(NC(=O)OCC(F)(F)F)cc(c(c1)F)C)C(=O)N
• Canonical SMILES: O=C(Nc1cc(C)c(cc1C(=O)N)F)OCC(F)(F)F
• InChI: InChI=1S/C11H10F4N2O3/c1-5-2-8(6(9(16)18)3-7(5)12)17-10(19)20-4-11(13,14)15/h2-3H,4H2,1H3,(H2,16,18)(H,17,19)
• InChIKey: CREGNTVIAWXPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-carbamoyl-4-fluoro-5-methylphenyl)carbamate

Database IDs

• MDL Number: MFCD19686299
• PubChem SID: 164332960
• PubChem CID: 54594467

CALCULATED PROPERTIES

• Acid pKa: 12.31537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.292107
• LogD (pH = 7.4): 2.2921028
• Log P: 2.292107
• Molar Refractivity: 62.3307 cm^3
• Polarizability: 21.842566 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%