2-(4-chloro-1-ethyl-1H-pyrrole-2-amido)-6-fluorobenzoic acid

• ChemBase ID: 272875
• Molecular Formular: C14H12ClFN2O3
• Molecular Mass: 310.7080832
• Monoisotopic Mass: 310.05204815
• SMILES: c1(n(cc(c1)Cl)CC)C(=O)Nc1c(C(=O)O)c(F)ccc1
• Canonical SMILES: CCn1cc(cc1C(=O)Nc1cccc(c1C(=O)O)F)Cl
• InChI: InChI=1S/C14H12ClFN2O3/c1-2-18-7-8(15)6-11(18)13(19)17-10-5-3-4-9(16)12(10)14(20)21/h3-7H,2H2,1H3,(H,17,19)(H,20,21)
• InChIKey: YJKHOJIYVXMKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1-ethyl-1H-pyrrole-2-amido)-6-fluorobenzoic acid
• IUPAC Traditional name: 2-(4-chloro-1-ethylpyrrole-2-amido)-6-fluorobenzoic acid
• Synonyms: 2-(4-chloro-1-ethyl-1H-pyrrole-2-amido)-6-fluorobenzoic acid

Database IDs

• MDL Number: MFCD13748434
• PubChem SID: 164328785
• PubChem CID: 43639448

CALCULATED PROPERTIES

• Acid pKa: 2.7808855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0423762
• LogD (pH = 7.4): 0.20427392
• Log P: 3.6998293
• Molar Refractivity: 78.1505 cm^3
• Polarizability: 28.287886 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.979

Product Information

• Purity: 95%