2-(4-fluorophenyl)-2-(piperazin-1-yl)acetic acid

• ChemBase ID: 306437
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: N1(C(C(=O)O)c2ccc(cc2)F)CCNCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCNCC1
• InChI: InChI=1S/C12H15FN2O2/c13-10-3-1-9(2-4-10)11(12(16)17)15-7-5-14-6-8-15/h1-4,11,14H,5-8H2,(H,16,17)
• InChIKey: HRYYYIYCBGQARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(piperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-fluorophenyl)(piperazin-1-yl)acetic acid
• Synonyms: (4-fluorophenyl)(piperazin-1-yl)acetic acid

Database IDs

• CAS Number: 853681-12-6
• MDL Number: MFCD06654836

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3483502
• LogD (pH = 7.4): -1.292846
• Log P: -1.2909851
• Molar Refractivity: 61.4024 cm^3
• Polarizability: 23.90053 Å^3
• Polar Surface Area: 52.57 Å^2