1-(4-bromo-2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 120390
• Molecular Formular: C13H11BrFNO
• Molecular Mass: 296.1349432
• Monoisotopic Mass: 295.0008042
• SMILES: n1(c(cc(c1C)C=O)C)c1c(cc(cc1)Br)F
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1F)Br)C
• InChI: InChI=1S/C13H11BrFNO/c1-8-5-10(7-17)9(2)16(8)13-4-3-11(14)6-12(13)15/h3-7H,1-2H3
• InChIKey: VKOXFSJXIPYKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-bromo-2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 428495-37-8
• MDL Number: MFCD02611662
• PubChem SID: 162214743
• PubChem CID: 2771872

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.957844
• LogD (pH = 7.4): 3.957844
• Log P: 3.957844
• Molar Refractivity: 80.533 cm^3
• Polarizability: 26.202436 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.929

Product Information

• Purity: 95%