tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

C13H13F6NO2 — CID 12936167

IUPACtert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-11(2,3)22-10(21)20-6-4-5-7(20)9(13(17,18)19)8(6)12(14,15)16/h4-7H,1-3H3
InChIKeyLDEHWQAKBQFXPG-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.97
Rot. Bonds

About tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 12936167) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID12936167
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Nametert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-11(2,3)22-10(21)20-6-4-5-7(20)9(13(17,18)19)8(6)12(14,15)16/h4-7H,1-3H3
InChIKeyLDEHWQAKBQFXPG-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 12936167) is tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1C(C(F)(F)F)=C2C(F)(F)F.
What is the InChIKey of tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is LDEHWQAKBQFXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-11(2,3)22-10(21)20-6-4-5-7(20)9(13(17,18)19)8(6)12(14,15)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate has a molecular weight of 329.24 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 12936167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).