1-[2-(difluoromethoxy)benzoyl]piperazine hydrochloride

• ChemBase ID: 254342
• Molecular Formular: C12H15ClF2N2O2
• Molecular Mass: 292.7095064
• Monoisotopic Mass: 292.07901185
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCNCC1.Cl
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCNCC1)F.Cl
• InChI: InChI=1S/C12H14F2N2O2.ClH/c13-12(14)18-10-4-2-1-3-9(10)11(17)16-7-5-15-6-8-16;/h1-4,12,15H,5-8H2;1H
• InChIKey: JNORFJDUFHGTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)benzoyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[2-(difluoromethoxy)benzoyl]piperazine hydrochloride
• Synonyms: 1-[2-(difluoromethoxy)benzoyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD09802294
• PubChem SID: 164310252
• PubChem CID: 43810472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76961356
• LogD (pH = 7.4): 0.94427645
• Log P: 1.5043969
• Molar Refractivity: 62.1573 cm^3
• Polarizability: 23.389263 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%
• Salt Data: HCl