2-{[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino}benzoic acid

• ChemBase ID: 228328
• Molecular Formular: C11H8F3NO3
• Molecular Mass: 259.1813296
• Monoisotopic Mass: 259.04562778
• SMILES: C(C(=O)/C=C/Nc1c(C(=O)O)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-6-15-8-4-2-1-3-7(8)10(17)18/h1-6,15H,(H,17,18)/b6-5+
• InChIKey: YQRSWYLDDWXJEQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(1E)-4,4,4-trifluoro-3-oxobut-1-en-1-yl]amino}benzoic acid
• Synonyms: 2-(4,4,4-Trifluoro-3-oxo-but-1-enylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03150639
• PubChem SID: 164284238
• PubChem CID: 2341891

CALCULATED PROPERTIES

• Acid pKa: 3.988393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6257448
• LogD (pH = 7.4): -0.019315783
• Log P: 3.1463737
• Molar Refractivity: 59.0771 cm^3
• Polarizability: 20.523468 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%