2-(4-bromothiophen-2-yl)-2-[(2,2,2-trifluoroethyl)amino]acetic acid

• ChemBase ID: 284862
• Molecular Formular: C8H7BrF3NO2S
• Molecular Mass: 318.1108896
• Monoisotopic Mass: 316.93329613
• SMILES: c1(C(NCC(F)(F)F)C(=O)O)cc(cs1)Br
• Canonical SMILES: OC(=O)C(c1scc(c1)Br)NCC(F)(F)F
• InChI: InChI=1S/C8H7BrF3NO2S/c9-4-1-5(16-2-4)6(7(14)15)13-3-8(10,11)12/h1-2,6,13H,3H2,(H,14,15)
• InChIKey: SELWXVQTLWAOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)-2-[(2,2,2-trifluoroethyl)amino]acetic acid
• IUPAC Traditional name: (4-bromothiophen-2-yl)[(2,2,2-trifluoroethyl)amino]acetic acid
• Synonyms: 2-(4-bromothiophen-2-yl)-2-[(2,2,2-trifluoroethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD14632452
• PubChem SID: 180670393
• PubChem CID: 56828534

CALCULATED PROPERTIES

• Acid pKa: 3.6470132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.874358
• LogD (pH = 7.4): -0.51419914
• Log P: 2.6045704
• Molar Refractivity: 55.0987 cm^3
• Polarizability: 21.231087 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.485

Product Information

• Purity: 95%