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

C17H28F4O3 — CID 58205737

IUPAC2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane
SMILESCOCCOCOC(C)(CC1(F)CC2CC1C(C)C2C)C(F)(F)F
InChIInChI=1S/C17H28F4O3/c1-11-12(2)14-7-13(11)8-16(14,18)9-15(3,17(19,20)21)24-10-23-6-5-22-4/h11-14H,5-10H2,1-4H3
InChIKeyOTBGEXHLCTWPCO-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.35
Rot. Bonds8

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

2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane (PubChem CID 58205737) has the molecular formula C17H28F4O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane
PubChem CID58205737
Molecular FormulaC17H28F4O3
Molecular Weight356.40 g/mol
Exact Mass356.20
IUPAC Name2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane
SMILESCOCCOCOC(C)(CC1(F)CC2CC1C(C)C2C)C(F)(F)F
InChIInChI=1S/C17H28F4O3/c1-11-12(2)14-7-13(11)8-16(14,18)9-15(3,17(19,20)21)24-10-23-6-5-22-4/h11-14H,5-10H2,1-4H3
InChIKeyOTBGEXHLCTWPCO-UHFFFAOYSA-N
XLogP4.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.35
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-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane (CID 58205737) is 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane is COCCOCOC(C)(CC1(F)CC2CC1C(C)C2C)C(F)(F)F.
What is the InChIKey of 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
The InChIKey is OTBGEXHLCTWPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F4O3/c1-11-12(2)14-7-13(11)8-16(14,18)9-15(3,17(19,20)21)24-10-23-6-5-22-4/h11-14H,5-10H2,1-4H3.
What are the key properties of 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane?
2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane has a molecular weight of 356.40 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5,6-dimethyl-2-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 58205737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).