1-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 18616
• Molecular Formular: C12H10FNO
• Molecular Mass: 203.2123032
• Monoisotopic Mass: 203.07464217
• SMILES: n1(c(ccc1)C=O)Cc1ccc(F)cc1
• Canonical SMILES: O=Cc1cccn1Cc1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO/c13-11-5-3-10(4-6-11)8-14-7-1-2-12(14)9-15/h1-7,9H,8H2
• InChIKey: NZOPVHUCSSOQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Fluoro-benzyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD08144711
• PubChem SID: 160981923
• PubChem CID: 6487522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7764845
• LogD (pH = 7.4): 2.7764845
• Log P: 2.7764845
• Molar Refractivity: 57.004 cm^3
• Polarizability: 20.94642 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false