tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

• ChemBase ID: 281879
• Molecular Formular: C11H17F3N2O2
• Molecular Mass: 266.2600896
• Monoisotopic Mass: 266.12421245
• SMILES: C1(C2C1NCCN2C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC2C1C2C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H17F3N2O2/c1-10(2,3)18-9(17)16-5-4-15-7-6(8(7)16)11(12,13)14/h6-8,15H,4-5H2,1-3H3
• InChIKey: SWVHCYGIHYTBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
• Synonyms: tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD16040172
• PubChem SID: 180667410
• PubChem CID: 47003535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3947412
• LogD (pH = 7.4): 1.2688726
• Log P: 1.3064667
• Molar Refractivity: 57.8228 cm^3
• Polarizability: 22.429058 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%