2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane

C17H25F3O2 — CID 59480937

IUPAC2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane
SMILESCOCOC12CCC(C3CC=C(C)CC3)(CC1)C(F)(F)C2F
InChIInChI=1S/C17H25F3O2/c1-12-3-5-13(6-4-12)15-7-9-16(10-8-15,22-11-21-2)14(18)17(15,19)20/h3,13-14H,4-11H2,1-2H3
InChIKeyCESPTEWGJILKEE-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.64
Rot. Bonds4

About 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane

2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane (PubChem CID 59480937) has the molecular formula C17H25F3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane
PubChem CID59480937
Molecular FormulaC17H25F3O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane
SMILESCOCOC12CCC(C3CC=C(C)CC3)(CC1)C(F)(F)C2F
InChIInChI=1S/C17H25F3O2/c1-12-3-5-13(6-4-12)15-7-9-16(10-8-15,22-11-21-2)14(18)17(15,19)20/h3,13-14H,4-11H2,1-2H3
InChIKeyCESPTEWGJILKEE-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.64
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane?
The IUPAC name of 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane (CID 59480937) is 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane.
What is the SMILES notation for 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane?
The canonical SMILES for 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane is COCOC12CCC(C3CC=C(C)CC3)(CC1)C(F)(F)C2F.
What is the InChIKey of 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane?
The InChIKey is CESPTEWGJILKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O2/c1-12-3-5-13(6-4-12)15-7-9-16(10-8-15,22-11-21-2)14(18)17(15,19)20/h3,13-14H,4-11H2,1-2H3.
What are the key properties of 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane?
2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane has a molecular weight of 318.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane is sourced from PubChem (CID 59480937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).