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

C13H16F3NO2 — CID 20669026

IUPACtert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC1=C(C(F)(F)F)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H16F3NO2/c1-7-8-5-6-9(10(7)13(14,15)16)17(8)11(18)19-12(2,3)4/h5-6,8-9H,1-4H3
InChIKeyWNOLCQLJUXPDRQ-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.42
Rot. Bonds

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

tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 20669026) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID20669026
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nametert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC1=C(C(F)(F)F)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H16F3NO2/c1-7-8-5-6-9(10(7)13(14,15)16)17(8)11(18)19-12(2,3)4/h5-6,8-9H,1-4H3
InChIKeyWNOLCQLJUXPDRQ-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.42
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 1,2-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 21188435
tert-butyl 4-(Trifluoromethyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 53880226
tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate
CID 66890851
Tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
CID 117205486
tert-butyl 5-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205590
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 (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386764
tert-butyl (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-1-carboxylate
CID 155160726
Tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-2,5-dihydropyrrole-1-carboxylate
CID 155160947
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 20669026) is tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is CC1=C(C(F)(F)F)C2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is WNOLCQLJUXPDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-7-8-5-6-9(10(7)13(14,15)16)17(8)11(18)19-12(2,3)4/h5-6,8-9H,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate has a molecular weight of 275.27 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 20669026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).