[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate

C12H12F6O3 — CID 87661145

IUPAC[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate
SMILESCCC(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O3/c1-2-9(19)21-10(11(13,14)15,12(16,17)18)7-5-6-3-4-8(7)20-6/h3-4,6-8H,2,5H2,1H3
InChIKeyIVBQKBNAYGMVLF-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.15
Rot. Bonds3

About [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate

[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate (PubChem CID 87661145) has the molecular formula C12H12F6O3 and a molecular weight of 318.21 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate
PubChem CID87661145
Molecular FormulaC12H12F6O3
Molecular Weight318.21 g/mol
Exact Mass318.07
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate
SMILESCCC(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O3/c1-2-9(19)21-10(11(13,14)15,12(16,17)18)7-5-6-3-4-8(7)20-6/h3-4,6-8H,2,5H2,1H3
InChIKeyIVBQKBNAYGMVLF-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl acetate
CID 13637719
2,2,2-trifluoroethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 16049976
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
ethyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980242
tert-butyl (1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980308
ethyl (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980317
tert-butyl (1S,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980405
2,2,2-Trifluoroethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 135060303
Ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14605067

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate (CID 87661145) is [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate is CCC(=O)OC(C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate?
The InChIKey is IVBQKBNAYGMVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O3/c1-2-9(19)21-10(11(13,14)15,12(16,17)18)7-5-6-3-4-8(7)20-6/h3-4,6-8H,2,5H2,1H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate?
[1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate has a molecular weight of 318.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate is sourced from PubChem (CID 87661145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).