1-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 279840
• Molecular Formular: C13H11F2NO
• Molecular Mass: 235.2293464
• Monoisotopic Mass: 235.08087042
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(cc(c1)F)F
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C13H11F2NO/c1-8-3-10(7-17)9(2)16(8)13-5-11(14)4-12(15)6-13/h3-7H,1-2H3
• InChIKey: CDRDRAQTTAOYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08444964
• PubChem SID: 164335750
• PubChem CID: 16228395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5453
• LogD (pH = 7.4): 2.5453
• Log P: 2.5453
• Molar Refractivity: 73.1266 cm^3
• Polarizability: 23.080164 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.209

Product Information

• Purity: 95%