tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate

C13H17F3O2 — CID 139994317

IUPACtert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC=C1C2
InChIInChI=1S/C13H17F3O2/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8/h5,8H,4,6-7H2,1-3H3
InChIKeyBSKQFIOBIBBBNW-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.62
Rot. Bonds1

About tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate

tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate (PubChem CID 139994317) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate
PubChem CID139994317
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Nametert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC=C1C2
InChIInChI=1S/C13H17F3O2/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8/h5,8H,4,6-7H2,1-3H3
InChIKeyBSKQFIOBIBBBNW-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.62
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 (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
CID 166440962
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl 1-methyl-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141102764
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58818750
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
CID 58818747
tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate
CID 167725355
tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
CID 21053483
tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate
CID 167718131
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10683339
tert-butyl 6-[dimethoxy(methyl)silyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59734884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate (CID 139994317) is tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate is CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC=C1C2.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate?
The InChIKey is BSKQFIOBIBBBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8/h5,8H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate?
tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-1(6)-ene-2-carboxylate is sourced from PubChem (CID 139994317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).