10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane

C19H28F6O3 — CID 21301998

IUPAC10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane
SMILESCCOC(C)OC(CC1CC2CC1C1OC(C)CCC21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O3/c1-4-26-11(3)28-17(18(20,21)22,19(23,24)25)9-13-7-12-8-15(13)16-14(12)6-5-10(2)27-16/h10-16H,4-9H2,1-3H3
InChIKeyRGLSJPKHUFQBDF-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.48
Rot. Bonds6

About 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane

10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane (PubChem CID 21301998) has the molecular formula C19H28F6O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane.

Molecular Properties

Compound Name10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane
PubChem CID21301998
Molecular FormulaC19H28F6O3
Molecular Weight418.42 g/mol
Exact Mass418.19
IUPAC Name10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane
SMILESCCOC(C)OC(CC1CC2CC1C1OC(C)CCC21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O3/c1-4-26-11(3)28-17(18(20,21)22,19(23,24)25)9-13-7-12-8-15(13)16-14(12)6-5-10(2)27-16/h10-16H,4-9H2,1-3H3
InChIKeyRGLSJPKHUFQBDF-UHFFFAOYSA-N
XLogP5.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane?
The IUPAC name of 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane (CID 21301998) is 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane.
What is the SMILES notation for 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane?
The canonical SMILES for 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane is CCOC(C)OC(CC1CC2CC1C1OC(C)CCC21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane?
The InChIKey is RGLSJPKHUFQBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O3/c1-4-26-11(3)28-17(18(20,21)22,19(23,24)25)9-13-7-12-8-15(13)16-14(12)6-5-10(2)27-16/h10-16H,4-9H2,1-3H3.
What are the key properties of 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane?
10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane has a molecular weight of 418.42 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane is sourced from PubChem (CID 21301998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).