2-(heptafluorobutanamido)benzoic acid

• ChemBase ID: 95499
• Molecular Formular: C11H6F7NO3
• Molecular Mass: 333.1590624
• Monoisotopic Mass: 333.0235906
• SMILES: N(c1c(cccc1)C(=O)O)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H6F7NO3/c12-9(13,10(14,15)11(16,17)18)8(22)19-6-4-2-1-3-5(6)7(20)21/h1-4H,(H,19,22)(H,20,21)
• InChIKey: JEZNKLYJYJESLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(heptafluorobutanamido)benzoic acid
• IUPAC Traditional name: 2-(heptafluorobutanamido)benzoic acid
• Synonyms: 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00408616
• PubChem SID: 162082148
• PubChem CID: 1920027

CALCULATED PROPERTIES

• Acid pKa: 3.54582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.10457
• LogD (pH = 7.4): 0.6909202
• Log P: 4.052153
• Molar Refractivity: 58.5234 cm^3
• Polarizability: 20.712692 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true