4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 114431
• Molecular Formular: C14H14ClFN4
• Molecular Mass: 292.7391632
• Monoisotopic Mass: 292.08910237
• SMILES: c1(N2CCN(c3c(F)cccc3)CC2)cc(ncn1)Cl
• Canonical SMILES: Clc1ncnc(c1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C14H14ClFN4/c15-13-9-14(18-10-17-13)20-7-5-19(6-8-20)12-4-2-1-3-11(12)16/h1-4,9-10H,5-8H2
• InChIKey: MUMJWBQXEFHDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine
• Synonyms: 4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine

Database IDs

• MDL Number: MFCD09880362
• PubChem SID: 162099422
• PubChem CID: 17011973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4564962
• LogD (pH = 7.4): 3.457389
• Log P: 3.4574003
• Molar Refractivity: 80.0955 cm^3
• Polarizability: 28.690165 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.214

Product Information

• Purity: 95+%