3-(thiophen-2-yl)-3-(trifluoroacetamido)propanoic acid

• ChemBase ID: 42652
• Molecular Formular: C9H8F3NO3S
• Molecular Mass: 267.2249296
• Monoisotopic Mass: 267.01769878
• SMILES: c1(cccs1)C(NC(=O)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1cccs1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)
• InChIKey: LAPSEFLUNMVPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-3-(trifluoroacetamido)propanoic acid
• IUPAC Traditional name: 3-(thiophen-2-yl)-3-(trifluoroacetamido)propanoic acid
• Synonyms: 3-(2-Thienyl)-3-[(2,2,2-trifluoroacetyl)amino]-propanoic acid; 3-(Thien-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid; 3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

Database IDs

• CAS Number: 115957-22-7
• MDL Number: MFCD03001310
• PubChem SID: 162047415
• PubChem CID: 2783093

CALCULATED PROPERTIES

• Acid pKa: 4.390735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37325656
• LogD (pH = 7.4): -1.8795346
• Log P: 1.737834
• Molar Refractivity: 52.3295 cm^3
• Polarizability: 19.704151 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 157 °C; 154-157°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%