1-(4-fluorophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17430
• Molecular Formular: C11H8FNO
• Molecular Mass: 189.1857232
• Monoisotopic Mass: 189.0589921
• SMILES: n1(c2ccc(cc2)F)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO/c12-9-3-5-10(6-4-9)13-7-1-2-11(13)8-14/h1-8H
• InChIKey: JDANDWLVCIKGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-fluorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Fluoro-phenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02664892
• PubChem SID: 160980737
• PubChem CID: 3161845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.141
• LogD (pH = 7.4): 2.141
• Log P: 2.141
• Molar Refractivity: 62.4883 cm^3
• Polarizability: 19.853418 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false