2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane

C17H26F4O2 — CID 59481103

IUPAC2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
SMILESCOCOC12CCC(C3CCC(C)CC3)(CC1)C(F)(F)C2(F)F
InChIInChI=1S/C17H26F4O2/c1-12-3-5-13(6-4-12)14-7-9-15(10-8-14,23-11-22-2)17(20,21)16(14,18)19/h12-13H,3-11H2,1-2H3
InChIKeyLRLFKBJRKCMLPR-UHFFFAOYSA-N
MW338.39 g/mol
LogP5.02
Rot. Bonds4

About 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane

2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane (PubChem CID 59481103) has the molecular formula C17H26F4O2 and a molecular weight of 338.39 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
PubChem CID59481103
Molecular FormulaC17H26F4O2
Molecular Weight338.39 g/mol
Exact Mass338.19
IUPAC Name2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane
SMILESCOCOC12CCC(C3CCC(C)CC3)(CC1)C(F)(F)C2(F)F
InChIInChI=1S/C17H26F4O2/c1-12-3-5-13(6-4-12)14-7-9-15(10-8-14,23-11-22-2)17(20,21)16(14,18)19/h12-13H,3-11H2,1-2H3
InChIKeyLRLFKBJRKCMLPR-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The IUPAC name of 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane (CID 59481103) is 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane is COCOC12CCC(C3CCC(C)CC3)(CC1)C(F)(F)C2(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
The InChIKey is LRLFKBJRKCMLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F4O2/c1-12-3-5-13(6-4-12)14-7-9-15(10-8-14,23-11-22-2)17(20,21)16(14,18)19/h12-13H,3-11H2,1-2H3.
What are the key properties of 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane?
2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane has a molecular weight of 338.39 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-(methoxymethoxy)-4-(4-methylcyclohexyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 59481103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).