2-chloro-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 72359
• Molecular Formular: C13H16ClFN2O
• Molecular Mass: 270.7303432
• Monoisotopic Mass: 270.09351904
• SMILES: N1(C(=O)C(Cl)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)C(Cl)C
• InChI: InChI=1S/C13H16ClFN2O/c1-10(14)13(18)17-8-6-16(7-9-17)12-5-3-2-4-11(12)15/h2-5,10H,6-9H2,1H3
• InChIKey: UFCHAPFJXSOTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-(2-Chloropropanoyl)-4-(2-fluorophenyl)piperazine

Database IDs

• PubChem SID: 162104224
• PubChem CID: 16495721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.404113
• LogD (pH = 7.4): 2.4041135
• Log P: 2.4041135
• Molar Refractivity: 70.2714 cm^3
• Polarizability: 26.385004 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT