2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C15H22F6O2 — CID 21360393

IUPAC2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCCOC(C)OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O2/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/h9-12H,3-8H2,1-2H3
InChIKeyFBPUDCSPNMLEJH-UHFFFAOYSA-N
MW348.33 g/mol
LogP5.08
Rot. Bonds6

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

2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 21360393) has the molecular formula C15H22F6O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID21360393
Molecular FormulaC15H22F6O2
Molecular Weight348.33 g/mol
Exact Mass348.15
IUPAC Name2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCCOC(C)OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O2/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/h9-12H,3-8H2,1-2H3
InChIKeyFBPUDCSPNMLEJH-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.33
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 21360393) is 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is CCOC(C)OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is FBPUDCSPNMLEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O2/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/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 348.33 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 21360393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).