3-(3-fluorobenzoyl)-1H-pyrrole

• ChemBase ID: 95649
• Molecular Formular: C11H8FNO
• Molecular Mass: 189.1857232
• Monoisotopic Mass: 189.0589921
• SMILES: [nH]1cc(C(=O)c2cc(ccc2)F)cc1
• Canonical SMILES: Fc1cccc(c1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C11H8FNO/c12-10-3-1-2-8(6-10)11(14)9-4-5-13-7-9/h1-7,13H
• InChIKey: BICLSIXTYMHPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorobenzoyl)-1H-pyrrole
• IUPAC Traditional name: 3-(3-fluorobenzoyl)-1H-pyrrole
• Synonyms: (3-Fluorophenyl)-(1H-pyrrol-3-yl)methanone; 3-(3-Fluorobenzoyl)-1H-pyrrole

Database IDs

• CAS Number: 893612-64-1
• MDL Number: MFCD08056193
• PubChem SID: 162082298
• PubChem CID: 16740465

CALCULATED PROPERTIES

• Acid pKa: 14.702911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.655185
• LogD (pH = 7.4): 2.655185
• Log P: 2.655185
• Molar Refractivity: 51.6087 cm^3
• Polarizability: 19.346022 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive