5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene

C14H18F6O3 — CID 21053449

IUPAC5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESCOCOC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O3/c1-21-8-23-12(13(15,16)17,14(18,19)20)7-22-6-11-5-9-2-3-10(11)4-9/h2-3,9-11H,4-8H2,1H3
InChIKeyBJEQKWLCESZPAZ-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.70
Rot. Bonds7

About 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene

5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 21053449) has the molecular formula C14H18F6O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID21053449
Molecular FormulaC14H18F6O3
Molecular Weight348.28 g/mol
Exact Mass348.12
IUPAC Name5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESCOCOC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O3/c1-21-8-23-12(13(15,16)17,14(18,19)20)7-22-6-11-5-9-2-3-10(11)4-9/h2-3,9-11H,4-8H2,1H3
InChIKeyBJEQKWLCESZPAZ-UHFFFAOYSA-N
XLogP3.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene (CID 21053449) is 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene is COCOC(COCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is BJEQKWLCESZPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O3/c1-21-8-23-12(13(15,16)17,14(18,19)20)7-22-6-11-5-9-2-3-10(11)4-9/h2-3,9-11H,4-8H2,1H3.
What are the key properties of 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene?
5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 348.28 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 21053449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).