ethyl {[3,5-bis(trifluoromethyl)phenyl]carbamoyl}formate

• ChemBase ID: 95603
• Molecular Formular: C12H9F6NO3
• Molecular Mass: 329.1951792
• Monoisotopic Mass: 329.04866247
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H9F6NO3/c1-2-22-10(21)9(20)19-8-4-6(11(13,14)15)3-7(5-8)12(16,17)18/h3-5H,2H2,1H3,(H,19,20)
• InChIKey: XRDKCUTZTDARQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[3,5-bis(trifluoromethyl)phenyl]carbamoyl}formate
• IUPAC Traditional name: ethyl {[3,5-bis(trifluoromethyl)phenyl]carbamoyl}formate
• Synonyms: ethyl 2-[3,5-di(trifluoromethyl)anilino]-2-oxoacetate

Database IDs

• MDL Number: MFCD00119974
• PubChem SID: 162082252
• PubChem CID: 2780071

CALCULATED PROPERTIES

• Acid pKa: 10.509434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6622787
• LogD (pH = 7.4): 3.661962
• Log P: 3.6622827
• Molar Refractivity: 64.181 cm^3
• Polarizability: 22.626883 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true