butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 96257
• Molecular Formular: C13H15F6NO2
• Molecular Mass: 331.2541192
• Monoisotopic Mass: 331.10069805
• SMILES: N1(C(C2C=CC1C2)(C(F)(F)F)C(F)(F)F)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)N1C2C=CC(C1(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C13H15F6NO2/c1-2-3-6-22-10(21)20-9-5-4-8(7-9)11(20,12(14,15)16)13(17,18)19/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: AQWJVHQBSHBIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC Traditional name: butyl 3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• Synonyms: butyl 3,3-di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

Database IDs

• MDL Number: MFCD09259021
• PubChem SID: 162082906
• PubChem CID: 2781218

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8495412
• LogD (pH = 7.4): 3.8495412
• Log P: 3.8495412
• Molar Refractivity: 65.7313 cm^3
• Polarizability: 24.038445 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true