2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H13F3O3 — CID 135060303

IUPAC2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12C=CC(C)(O1)C(C(=O)OCC(F)(F)F)C2
InChIInChI=1S/C11H13F3O3/c1-9-3-4-10(2,17-9)7(5-9)8(15)16-6-11(12,13)14/h3-4,7H,5-6H2,1-2H3
InChIKeySUBPTZRSKSCXRR-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.22
Rot. Bonds2

About 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 135060303) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID135060303
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12C=CC(C)(O1)C(C(=O)OCC(F)(F)F)C2
InChIInChI=1S/C11H13F3O3/c1-9-3-4-10(2,17-9)7(5-9)8(15)16-6-11(12,13)14/h3-4,7H,5-6H2,1-2H3
InChIKeySUBPTZRSKSCXRR-UHFFFAOYSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349
dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 90679333
2,2,2-trifluoroethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 16049976
ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 56930874
ethyl (1S,2R,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71501965
ethyl (1S,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71501966
ethyl (1S,2R,3R,4R)-1-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101547933
ethyl (1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101790493
(1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130850053

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 135060303) is 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC12C=CC(C)(O1)C(C(=O)OCC(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SUBPTZRSKSCXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-9-3-4-10(2,17-9)7(5-9)8(15)16-6-11(12,13)14/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 250.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 135060303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).