2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane

C17H26F6O3 — CID 58205690

IUPAC2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane
SMILESCOCCOCOC(C)(CC1(F)C2CC(C(C)C2C)C1(F)F)C(F)(F)F
InChIInChI=1S/C17H26F6O3/c1-10-11(2)13-7-12(10)15(18,16(13,19)20)8-14(3,17(21,22)23)26-9-25-6-5-24-4/h10-13H,5-9H2,1-4H3
InChIKeyIOJMLVGSDBVZRI-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.60
Rot. Bonds8

About 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane

2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane (PubChem CID 58205690) has the molecular formula C17H26F6O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane
PubChem CID58205690
Molecular FormulaC17H26F6O3
Molecular Weight392.38 g/mol
Exact Mass392.18
IUPAC Name2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane
SMILESCOCCOCOC(C)(CC1(F)C2CC(C(C)C2C)C1(F)F)C(F)(F)F
InChIInChI=1S/C17H26F6O3/c1-10-11(2)13-7-12(10)15(18,16(13,19)20)8-14(3,17(21,22)23)26-9-25-6-5-24-4/h10-13H,5-9H2,1-4H3
InChIKeyIOJMLVGSDBVZRI-UHFFFAOYSA-N
XLogP4.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane (CID 58205690) is 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane is COCCOCOC(C)(CC1(F)C2CC(C(C)C2C)C1(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
The InChIKey is IOJMLVGSDBVZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O3/c1-10-11(2)13-7-12(10)15(18,16(13,19)20)8-14(3,17(21,22)23)26-9-25-6-5-24-4/h10-13H,5-9H2,1-4H3.
What are the key properties of 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane has a molecular weight of 392.38 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluoro-5,6-dimethyl-3-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 58205690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).