tert-butyl 3-[(2,3-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805835
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1c(c(ccc1)F)F
• Canonical SMILES: O=C(N1CCNC(C1)Cc1cccc(c1F)F)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-8-7-19-12(10-20)9-11-5-4-6-13(17)14(11)18/h4-6,12,19H,7-10H2,1-3H3
• InChIKey: WHGCCTSSQURIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(2,3-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(2,3-difluorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 3-(2,3-DIFLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.147602
• LogD (pH = 7.4): 2.671022
• Log P: 2.9126916
• Molar Refractivity: 79.9145 cm^3
• Polarizability: 30.82823 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%