2-amino-5-(trifluoromethyl)thiophene-3-carboxylic acid

• ChemBase ID: 801573
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: s1c(c(cc1C(F)(F)F)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(sc1N)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2S/c7-6(8,9)3-1-2(5(11)12)4(10)13-3/h1H,10H2,(H,11,12)
• InChIKey: ACUZEVUVWFRJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)thiophene-3-carboxylic acid
• Synonyms: 2-AMINO-5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.153399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0457444
• LogD (pH = 7.4): -0.655988
• Log P: 2.4086287
• Molar Refractivity: 40.0381 cm^3
• Polarizability: 14.183606 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%