tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

C13H13F6NO2 — CID 21188435

IUPACtert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1(C(F)(F)F)C(C(F)(F)F)=C2
InChIInChI=1S/C13H13F6NO2/c1-10(2,3)22-9(21)20-7-4-5-11(20,13(17,18)19)8(6-7)12(14,15)16/h4-7H,1-3H3
InChIKeyINYJYKDNVVRIRZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.97
Rot. Bonds

About tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 21188435) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID21188435
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Nametert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1(C(F)(F)F)C(C(F)(F)F)=C2
InChIInChI=1S/C13H13F6NO2/c1-10(2,3)22-9(21)20-7-4-5-11(20,13(17,18)19)8(6-7)12(14,15)16/h4-7H,1-3H3
InChIKeyINYJYKDNVVRIRZ-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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Related Compounds

Tert-butyl 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 12936167
Tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 20669026
tert-Butyl 3,3-difluoro-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 131211694
Tert-butyl 4-(1,1-difluoroethyl)-2-methyl-2,5-dihydropyrrole-1-carboxylate
CID 144436101
Tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxylate
CID 155160947
tert-butyl 2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175954270
Tert-butyl 2-(difluoromethyl)-2,5-dihydropyrrole-1-carboxylate
CID 105473604
Tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 132527059
Tert-butyl 2-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate
CID 153804780
Tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 54206786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 21188435) is tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1(C(F)(F)F)C(C(F)(F)F)=C2.
What is the InChIKey of tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is INYJYKDNVVRIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-10(2,3)22-9(21)20-7-4-5-11(20,13(17,18)19)8(6-7)12(14,15)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl 1,2-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 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 21188435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).