tert-butyl 3-(difluoromethyl)piperazine-1-carboxylate

• ChemBase ID: 235739
• Molecular Formular: C10H18F2N2O2
• Molecular Mass: 236.2589264
• Monoisotopic Mass: 236.13363427
• SMILES: C(=O)(N1CC(NCC1)C(F)F)OC(C)(C)C
• Canonical SMILES: FC(C1NCCN(C1)C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-5-4-13-7(6-14)8(11)12/h7-8,13H,4-6H2,1-3H3
• InChIKey: LAVXOMKPCHCIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(difluoromethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(difluoromethyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 3-(difluoromethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD16990519
• PubChem SID: 164291649
• PubChem CID: 67054906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0208521
• LogD (pH = 7.4): 1.079685
• Log P: 1.080489
• Molar Refractivity: 54.6745 cm^3
• Polarizability: 21.433594 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%