3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-3-oxopropanenitrile

• ChemBase ID: 231408
• Molecular Formular: C16H14F2N2O2
• Molecular Mass: 304.2913664
• Monoisotopic Mass: 304.10233414
• SMILES: c1(c(n(c(c1)C)c1ccc(OC(F)F)cc1)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc(n(c1C)c1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C16H14F2N2O2/c1-10-9-14(15(21)7-8-19)11(2)20(10)12-3-5-13(6-4-12)22-16(17)18/h3-6,9,16H,7H2,1-2H3
• InChIKey: OCAJOWIXMBXBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-3-oxopropanenitrile
• IUPAC Traditional name: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl}-3-oxopropanenitrile
• Synonyms: 3-[1-(4-Difluoromethoxy-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03968040
• PubChem SID: 164287318
• PubChem CID: 2998623

CALCULATED PROPERTIES

• Log P: 2.1977
• Molar Refractivity: 88.3081 cm^3
• Polarizability: 29.231897 Å^3
• Polar Surface Area: 55.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.7026615
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1974285
• LogD (pH = 7.4): 2.1766398

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%