1-(3-fluorophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17249
• Molecular Formular: C11H8FNO
• Molecular Mass: 189.1857232
• Monoisotopic Mass: 189.0589921
• SMILES: n1(c2cc(ccc2)F)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1cccc(c1)F
• InChI: InChI=1S/C11H8FNO/c12-9-3-1-4-10(7-9)13-6-2-5-11(13)8-14/h1-8H
• InChIKey: MGWQOOSAUWCOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(3-fluorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(3-Fluoro-phenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 383136-19-4
• MDL Number: MFCD02664877
• PubChem SID: 160980556
• PubChem CID: 2772333

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: 19.8558 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