2,2,2-trifluoroethyl N-(5-carbamoyl-3-fluoro-2-methylphenyl)carbamate

• ChemBase ID: 275120
• Molecular Formular: C11H10F4N2O3
• Molecular Mass: 294.2023128
• Monoisotopic Mass: 294.06275507
• SMILES: c1(c(c(cc(C(=O)N)c1)F)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(cc(c1C)F)C(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C11H10F4N2O3/c1-5-7(12)2-6(9(16)18)3-8(5)17-10(19)20-4-11(13,14)15/h2-3H,4H2,1H3,(H2,16,18)(H,17,19)
• InChIKey: TYXJMBMVKSCCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-carbamoyl-3-fluoro-2-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-carbamoyl-3-fluoro-2-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(5-carbamoyl-3-fluoro-2-methylphenyl)carbamate

Database IDs

• MDL Number: MFCD19381869
• PubChem SID: 164331030
• PubChem CID: 54593527

CALCULATED PROPERTIES

• Acid pKa: 12.69446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.292107
• LogD (pH = 7.4): 2.2921054
• Log P: 2.292107
• Molar Refractivity: 62.3307 cm^3
• Polarizability: 21.84164 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%