ethyl 2-butanamido-3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase ID: 96214
• Molecular Formular: C9H14F3NO4
• Molecular Mass: 257.2069696
• Monoisotopic Mass: 257.08749259
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CCC
• Canonical SMILES: CCCC(=O)NC(C(F)(F)F)(C(=O)OCC)O
• InChI: InChI=1S/C9H14F3NO4/c1-3-5-6(14)13-8(16,9(10,11)12)7(15)17-4-2/h16H,3-5H2,1-2H3,(H,13,14)
• InChIKey: SRWJCYPEXYCHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-butanamido-3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC Traditional name: ethyl 2-butanamido-3,3,3-trifluoro-2-hydroxypropanoate
• Synonyms: ethyl 2-(butyrylamino)-3,3,3-trifluoro-2-hydroxypropanoate

Database IDs

• MDL Number: MFCD00275953
• PubChem SID: 162082863
• PubChem CID: 2781153

CALCULATED PROPERTIES

• Polarizability: 19.645468 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.469158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4441655
• LogD (pH = 7.4): 1.1748694
• Log P: 1.4487352
• Molar Refractivity: 50.9306 cm^3