ethyl 2-chloro-3,3,3-trifluoro-2-[(2-fluorophenyl)formamido]propanoate

• ChemBase ID: 96234
• Molecular Formular: C12H10ClF4NO3
• Molecular Mass: 327.6593128
• Monoisotopic Mass: 327.02853375
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1c(cccc1)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1ccccc1F)Cl
• InChI: InChI=1S/C12H10ClF4NO3/c1-2-21-10(20)11(13,12(15,16)17)18-9(19)7-5-3-4-6-8(7)14/h3-6H,2H2,1H3,(H,18,19)
• InChIKey: YGXFSKJTUZOSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3,3,3-trifluoro-2-[(2-fluorophenyl)formamido]propanoate
• IUPAC Traditional name: ethyl 2-chloro-3,3,3-trifluoro-2-[(2-fluorophenyl)formamido]propanoate
• Synonyms: ethyl 2-chloro-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate

Database IDs

• MDL Number: MFCD00278016
• PubChem SID: 162082883
• PubChem CID: 2781183

CALCULATED PROPERTIES

• Acid pKa: 12.628444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.494265
• LogD (pH = 7.4): 3.494263
• Log P: 3.494265
• Molar Refractivity: 66.1272 cm^3
• Polarizability: 24.491982 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true