tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H20F3NO2 — CID 118008385

IUPACtert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(F)(F)F)C2
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyVJQZMLFHIKPUMZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.73
Rot. Bonds

About tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118008385) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID118008385
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Nametert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(F)(F)F)C2
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyVJQZMLFHIKPUMZ-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118008385) is tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VJQZMLFHIKPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118008385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).