2-(3,3,3-trifluoropropanamido)acetic acid

• ChemBase ID: 259833
• Molecular Formular: C5H6F3NO3
• Molecular Mass: 185.1012496
• Monoisotopic Mass: 185.02997772
• SMILES: C(CC(=O)NCC(=O)O)(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NCC(=O)O
• InChI: InChI=1S/C5H6F3NO3/c6-5(7,8)1-3(10)9-2-4(11)12/h1-2H2,(H,9,10)(H,11,12)
• InChIKey: HCFKMHVQJRKUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3,3-trifluoropropanamido)acetic acid
• IUPAC Traditional name: (3,3,3-trifluoropropanamido)acetic acid
• Synonyms: 2-(3,3,3-trifluoropropanamido)acetic acid

Database IDs

• MDL Number: MFCD09045159
• PubChem SID: 164315743
• PubChem CID: 16772835

CALCULATED PROPERTIES

• Acid pKa: 3.2314897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5109272
• LogD (pH = 7.4): -3.6974735
• Log P: -0.263666
• Molar Refractivity: 31.0066 cm^3
• Polarizability: 11.690909 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%