1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 269134
• Molecular Formular: C14H13F2NO2
• Molecular Mass: 265.2553264
• Monoisotopic Mass: 265.0914351
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C14H13F2NO2/c1-9-7-11(8-18)10(2)17(9)12-3-5-13(6-4-12)19-14(15)16/h3-8,14H,1-2H3
• InChIKey: NUDQXWJVLHVXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08445025
• PubChem SID: 164325044
• PubChem CID: 16228447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8678
• LogD (pH = 7.4): 2.8678
• Log P: 2.8678
• Molar Refractivity: 79.1659 cm^3
• Polarizability: 25.686787 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.334

Product Information

• Purity: 95%