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

C13H16F6O3 — CID 20789762

IUPAC5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCOCOC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O3/c1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-7H2,1H3
InChIKeyINZBURAUIHKIKY-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.45
Rot. Bonds6

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

5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 20789762) has the molecular formula C13H16F6O3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
PubChem CID20789762
Molecular FormulaC13H16F6O3
Molecular Weight334.26 g/mol
Exact Mass334.10
IUPAC Name5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCOCOC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O3/c1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-7H2,1H3
InChIKeyINZBURAUIHKIKY-UHFFFAOYSA-N
XLogP3.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.45
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]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (CID 20789762) is 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene is COCOC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is INZBURAUIHKIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O3/c1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 334.26 g/mol, XLogP of 3.45, 6 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]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20789762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).