2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane

C17H23F9O2 — CID 20781752

IUPAC2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCCOCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23F9O2/c1-4-27-8-28-14(16(21,22)23,17(24,25)26)6-5-13(18)11-7-12(15(13,19)20)10(3)9(11)2/h9-12H,4-8H2,1-3H3
InChIKeyROZNGBBNJFOHTG-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.91
Rot. Bonds7

About 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane

2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane (PubChem CID 20781752) has the molecular formula C17H23F9O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
PubChem CID20781752
Molecular FormulaC17H23F9O2
Molecular Weight430.35 g/mol
Exact Mass430.16
IUPAC Name2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
SMILESCCOCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23F9O2/c1-4-27-8-28-14(16(21,22)23,17(24,25)26)6-5-13(18)11-7-12(15(13,19)20)10(3)9(11)2/h9-12H,4-8H2,1-3H3
InChIKeyROZNGBBNJFOHTG-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane (CID 20781752) is 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane is CCOCOC(CCC1(F)C2CC(C(C)C2C)C1(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
The InChIKey is ROZNGBBNJFOHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F9O2/c1-4-27-8-28-14(16(21,22)23,17(24,25)26)6-5-13(18)11-7-12(15(13,19)20)10(3)9(11)2/h9-12H,4-8H2,1-3H3.
What are the key properties of 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane?
2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane has a molecular weight of 430.35 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20781752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).