2-(4-fluorobenzoyl)pyrimidine

• ChemBase ID: 263765
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: c1(C(=O)c2ccc(cc2)F)ncccn1
• Canonical SMILES: O=C(c1ncccn1)c1ccc(cc1)F
• InChI: InChI=1S/C11H7FN2O/c12-9-4-2-8(3-5-9)10(15)11-13-6-1-7-14-11/h1-7H
• InChIKey: VWPIUVPYXFOGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)pyrimidine
• IUPAC Traditional name: 2-(4-fluorobenzoyl)pyrimidine
• Synonyms: 2-[(4-fluorophenyl)carbonyl]pyrimidine

Database IDs

• MDL Number: MFCD12153439
• PubChem SID: 164319675
• PubChem CID: 45792414

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2028296
• LogD (pH = 7.4): 2.20283
• Log P: 2.20283
• Molar Refractivity: 53.1751 cm^3
• Polarizability: 19.874426 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%