methyl 2-(4-fluorophenyl)-2-(piperazin-1-yl)acetate

• ChemBase ID: 252495
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: N1(C(C(=O)OC)c2ccc(cc2)F)CCNCC1
• Canonical SMILES: COC(=O)C(c1ccc(cc1)F)N1CCNCC1
• InChI: InChI=1S/C13H17FN2O2/c1-18-13(17)12(16-8-6-15-7-9-16)10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3
• InChIKey: RVTKWGDITMLBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorophenyl)-2-(piperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-fluorophenyl)-2-(piperazin-1-yl)acetate
• Synonyms: methyl (4-fluorophenyl)(piperazin-1-yl)acetate

Database IDs

• MDL Number: MFCD08444352
• PubChem SID: 164308405
• PubChem CID: 16227247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7579161
• LogD (pH = 7.4): -0.44429204
• Log P: 1.3572499
• Molar Refractivity: 66.1715 cm^3
• Polarizability: 25.978344 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%