ethyl 2-chloro-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoropropanoate

• ChemBase ID: 96216
• Molecular Formular: C8H11ClF3NO4
• Molecular Mass: 277.6254496
• Monoisotopic Mass: 277.03287018
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(C(F)(F)F)(C(=O)OCC)Cl
• InChI: InChI=1S/C8H11ClF3NO4/c1-3-16-5(14)7(9,8(10,11)12)13-6(15)17-4-2/h3-4H2,1-2H3,(H,13,15)
• InChIKey: UNCYZOKHAJMECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-chloro-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-chloro-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00275964
• PubChem SID: 162082865
• PubChem CID: 2781158

CALCULATED PROPERTIES

• Acid pKa: 8.275032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4728427
• LogD (pH = 7.4): 2.425681
• Log P: 2.4734879
• Molar Refractivity: 51.6125 cm^3
• Polarizability: 19.924633 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true