3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile

• ChemBase ID: 231674
• Molecular Formular: C15H13FN2O
• Molecular Mass: 256.2749232
• Monoisotopic Mass: 256.10119127
• SMILES: n1(c(c(cc1C)C(=O)CC#N)C)c1c(F)cccc1
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)c1ccccc1F)C
• InChI: InChI=1S/C15H13FN2O/c1-10-9-12(15(19)7-8-17)11(2)18(10)14-6-4-3-5-13(14)16/h3-6,9H,7H2,1-2H3
• InChIKey: GNNICPYNVXYZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
• Synonyms: 3-[1-(2-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD02707489
• PubChem SID: 164287584
• PubChem CID: 2321970

CALCULATED PROPERTIES

• Acid pKa: 8.700723
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7354271
• LogD (pH = 7.4): 1.7145479
• Log P: 1.7357
• Molar Refractivity: 82.0524 cm^3
• Polarizability: 26.917337 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%