5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene

C13H12F10O2 — CID 87073866

IUPAC5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESFC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OCC1CC2C=CC1C2
InChIInChI=1S/C13H12F10O2/c14-9(25-13(22,23)11(17,18)12(19,20)21)10(15,16)24-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeySSKHDIDCIRDFQQ-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.91
Rot. Bonds7

About 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene

5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 87073866) has the molecular formula C13H12F10O2 and a molecular weight of 390.22 g/mol. Its IUPAC name is 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID87073866
Molecular FormulaC13H12F10O2
Molecular Weight390.22 g/mol
Exact Mass390.07
IUPAC Name5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESFC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OCC1CC2C=CC1C2
InChIInChI=1S/C13H12F10O2/c14-9(25-13(22,23)11(17,18)12(19,20)21)10(15,16)24-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeySSKHDIDCIRDFQQ-UHFFFAOYSA-N
XLogP4.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-3,3,5,5-tetrafluoro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 134993872
3,3,5,5-Tetrafluoro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 15537080
3-[(Bicyclo[2.2.1]hept-5-en-2-yl)methoxy]-1,1,1-trifluoro-2-(trifluoromethyl)-2-propanol
CID 18679147
2-(2-Bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20873005
5-[[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
CID 21053449
2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57688622
2-[4-(2-Bicyclo[2.2.1]hept-5-enyl)butoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58455766
2-[2-(2-Bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58455769
5-(2,2,3,3,3-Pentafluoropropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 58813233
5-(3,3,4,4,4-Pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 58813239
4-ethenyl-1-[(E)-oct-1-enyl]-2-(3,3,4,4,4-pentafluorobutoxymethyl)cyclopentane
CID 58813241
5-(2,2,2-Trifluoroethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 58813249

Frequently Asked Questions

What is the IUPAC name of 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene (CID 87073866) is 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene is FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OCC1CC2C=CC1C2.
What is the InChIKey of 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is SSKHDIDCIRDFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F10O2/c14-9(25-13(22,23)11(17,18)12(19,20)21)10(15,16)24-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2.
What are the key properties of 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene?
5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 390.22 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 87073866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).