ethyl 4-(2-fluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 242306
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: N1(C(=O)OCC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C13H17FN2O2/c1-2-18-13(17)16-9-7-15(8-10-16)12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3
• InChIKey: ZBDWXPSNWHESCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-fluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-fluorophenyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(2-fluorophenyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD03390551
• PubChem SID: 164298216
• PubChem CID: 897698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.274104
• LogD (pH = 7.4): 2.2741046
• Log P: 2.2741046
• Molar Refractivity: 67.3965 cm^3
• Polarizability: 25.236841 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%