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

C17H26F6O2 — CID 20756291

IUPAC3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCCOC(C)OC(CC1C2CCC(C2)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H26F6O2/c1-5-24-10(2)25-15(16(18,19)20,17(21,22)23)9-13-11-6-7-12(8-11)14(13,3)4/h10-13H,5-9H2,1-4H3
InChIKeyDIVMHYWHERLOEL-UHFFFAOYSA-N
MW376.38 g/mol
LogP5.71
Rot. Bonds6

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

3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane (PubChem CID 20756291) has the molecular formula C17H26F6O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
PubChem CID20756291
Molecular FormulaC17H26F6O2
Molecular Weight376.38 g/mol
Exact Mass376.18
IUPAC Name3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
SMILESCCOC(C)OC(CC1C2CCC(C2)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H26F6O2/c1-5-24-10(2)25-15(16(18,19)20,17(21,22)23)9-13-11-6-7-12(8-11)14(13,3)4/h10-13H,5-9H2,1-4H3
InChIKeyDIVMHYWHERLOEL-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 18439565
5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
2-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobicyclo[2.2.1]heptane
CID 20743916
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]bicyclo[2.2.1]heptane
CID 20743923
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743925
2,3-Dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20743926
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743932
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743933
5-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743940
5-[2-(Cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743941
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
2-[2-[(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20756270

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane (CID 20756291) is 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane is CCOC(C)OC(CC1C2CCC(C2)C1(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
The InChIKey is DIVMHYWHERLOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O2/c1-5-24-10(2)25-15(16(18,19)20,17(21,22)23)9-13-11-6-7-12(8-11)14(13,3)4/h10-13H,5-9H2,1-4H3.
What are the key properties of 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane?
3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane has a molecular weight of 376.38 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20756291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).