2-[(2,2,2-trifluoroethyl)carbamoyl]acetic acid

• ChemBase ID: 248502
• Molecular Formular: C5H6F3NO3
• Molecular Mass: 185.1012496
• Monoisotopic Mass: 185.02997772
• SMILES: C(CNC(=O)CC(=O)O)(F)(F)F
• Canonical SMILES: O=C(CC(=O)O)NCC(F)(F)F
• InChI: InChI=1S/C5H6F3NO3/c6-5(7,8)2-9-3(10)1-4(11)12/h1-2H2,(H,9,10)(H,11,12)
• InChIKey: ZXEJBJWBNWGDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(2,2,2-trifluoroethyl)carbamoyl]acetic acid
• Synonyms: 2-[(2,2,2-trifluoroethyl)carbamoyl]acetic acid

Database IDs

• MDL Number: MFCD16692584
• PubChem SID: 164304412
• PubChem CID: 62230915

CALCULATED PROPERTIES

• Acid pKa: 3.3249047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1185606
• LogD (pH = 7.4): -3.3866558
• Log P: 0.04071242
• Molar Refractivity: 31.1568 cm^3
• Polarizability: 11.691122 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.114

Product Information

• Purity: 95%