tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H15F5O2 — CID 58818750

IUPACtert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C13H15F5O2/c1-10(2,3)20-9(19)11(13(16,17)18)7-4-5-8(6-7)12(11,14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyAYCPPPGTAAZUOQ-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58818750) has the molecular formula C13H15F5O2 and a molecular weight of 298.25 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58818750
Molecular FormulaC13H15F5O2
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Nametert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C13H15F5O2/c1-10(2,3)20-9(19)11(13(16,17)18)7-4-5-8(6-7)12(11,14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyAYCPPPGTAAZUOQ-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.72
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

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
2-(Trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
Pentadecafluorooctyl-5-norbornene-2-carboxylate
CID 92002166
Methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 530353
tert-Butyl 5-Norbornene-2-carboxylate
CID 134689799
(1S,2R,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 92980364
(1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 92980365
2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101197381
ethyl (1R,2S,3R,4S)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101790492
ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134965528
methyl (1S,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11263700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58818750) is tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1(C(F)(F)F)C2C=CC(C2)C1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AYCPPPGTAAZUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O2/c1-10(2,3)20-9(19)11(13(16,17)18)7-4-5-8(6-7)12(11,14)15/h4-5,7-8H,6H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 298.25 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58818750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).