4-(chloromethyl)-2-(4-fluorophenyl)pyrimidine

• ChemBase ID: 242400
• Molecular Formular: C11H8ClFN2
• Molecular Mass: 222.6460232
• Monoisotopic Mass: 222.03600417
• SMILES: c1(nc(ccn1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1ccnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H8ClFN2/c12-7-10-5-6-14-11(15-10)8-1-3-9(13)4-2-8/h1-6H,7H2
• InChIKey: XKRVPUBZHXRRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-fluorophenyl)pyrimidine
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-fluorophenyl)pyrimidine
• Synonyms: 4-(chloromethyl)-2-(4-fluorophenyl)pyrimidine

Database IDs

• MDL Number: MFCD16866707
• PubChem SID: 164298310
• PubChem CID: 62747602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3228993
• LogD (pH = 7.4): 3.3229408
• Log P: 3.3229415
• Molar Refractivity: 67.6945 cm^3
• Polarizability: 22.13647 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%