methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase ID: 99202
• Molecular Formular: C13H10F3NO2S
• Molecular Mass: 301.2842096
• Monoisotopic Mass: 301.03843423
• SMILES: s1c(c(c2ccccc2)c(c1C(=O)OC)N)C(F)(F)F
• Canonical SMILES: COC(=O)c1sc(c(c1N)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3
• InChIKey: FYUVISRLFPIWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate 95+%; methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 256353-38-5
• MDL Number: MFCD00832742
• PubChem SID: 162085492
• PubChem CID: 2775320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3681912
• LogD (pH = 7.4): 4.3681912
• Log P: 4.3681912
• Molar Refractivity: 70.5676 cm^3
• Polarizability: 26.615639 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%