1-(3-chloro-4-fluorophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 122816
• Molecular Formular: C11H7ClFNO
• Molecular Mass: 223.6307832
• Monoisotopic Mass: 223.02001975
• SMILES: n1(c2cc(c(cc2)F)Cl)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H7ClFNO/c12-10-6-8(3-4-11(10)13)14-5-1-2-9(14)7-15/h1-7H
• InChIKey: WNJULMDHYCFWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(3-chloro-4-fluorophenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162217169
• PubChem CID: 3703930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.659
• LogD (pH = 7.4): 2.659
• Log P: 2.659
• Molar Refractivity: 67.2931 cm^3
• Polarizability: 21.779057 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true