tert-butyl 2-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805850
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1c(ccc(c1)F)F
• Canonical SMILES: O=C(N1CCNCC1Cc1cc(F)ccc1F)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-7-6-19-10-13(20)9-11-8-12(17)4-5-14(11)18/h4-5,8,13,19H,6-7,9-10H2,1-3H3
• InChIKey: JKMMUXMSGCDTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(2,5-difluorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 2-(2,5-DIFLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8782693
• LogD (pH = 7.4): 2.5257618
• Log P: 2.9126916
• Molar Refractivity: 79.9145 cm^3
• Polarizability: 30.830702 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%