2-(4-fluorophenyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803678
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: c1c(nc(nc1)c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1ccnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H7FN2O/c12-9-3-1-8(2-4-9)11-13-6-5-10(7-15)14-11/h1-7H
• InChIKey: KDUBATDAKHQEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)pyrimidine-4-carbaldehyde
• Synonyms: 2-(4-FLUOROPHENYL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0272357
• LogD (pH = 7.4): 3.0272393
• Log P: 3.0272396
• Molar Refractivity: 64.5486 cm^3
• Polarizability: 20.377487 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%