4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 114432
• Molecular Formular: C14H14ClFN4
• Molecular Mass: 292.7391632
• Monoisotopic Mass: 292.08910237
• SMILES: c1(N2CCN(c3ccc(cc3)F)CC2)cc(ncn1)Cl
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1ncnc(c1)Cl
• InChI: InChI=1S/C14H14ClFN4/c15-13-9-14(18-10-17-13)20-7-5-19(6-8-20)12-3-1-11(16)2-4-12/h1-4,9-10H,5-8H2
• InChIKey: XRWCURHEWACBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine
• Synonyms: 4-chloro-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine

Database IDs

• MDL Number: MFCD16652772
• PubChem SID: 162100661
• PubChem CID: 45496267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.455958
• LogD (pH = 7.4): 3.4573822
• Log P: 3.4574003
• Molar Refractivity: 80.0955 cm^3
• Polarizability: 28.688917 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.216

Product Information

• Purity: 95+%