5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

C15H20F6O2 — CID 22281044

IUPAC5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCCOC(C)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O2/c1-3-22-9(2)23-13(14(16,17)18,15(19,20)21)8-12-7-10-4-5-11(12)6-10/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeyAPHYGKDJBGBWFL-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.85
Rot. Bonds6

About 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 22281044) has the molecular formula C15H20F6O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
PubChem CID22281044
Molecular FormulaC15H20F6O2
Molecular Weight346.31 g/mol
Exact Mass346.14
IUPAC Name5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCCOC(C)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O2/c1-3-22-9(2)23-13(14(16,17)18,15(19,20)21)8-12-7-10-4-5-11(12)6-10/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeyAPHYGKDJBGBWFL-UHFFFAOYSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (CID 22281044) is 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is CCOC(C)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is APHYGKDJBGBWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O2/c1-3-22-9(2)23-13(14(16,17)18,15(19,20)21)8-12-7-10-4-5-11(12)6-10/h4-5,9-12H,3,6-8H2,1-2H3.
What are the key properties of 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 346.31 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22281044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).