2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C17H26F6O3 — CID 20743926

IUPAC2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCOCCOCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H26F6O3/c1-10-11(2)14-7-12(10)6-13(14)8-15(16(18,19)20,17(21,22)23)26-9-25-5-4-24-3/h10-14H,4-9H2,1-3H3
InChIKeyKHGVQJBWTWUGTF-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.81
Rot. Bonds8

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

2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 20743926) has the molecular formula C17H26F6O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID20743926
Molecular FormulaC17H26F6O3
Molecular Weight392.38 g/mol
Exact Mass392.18
IUPAC Name2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCOCCOCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H26F6O3/c1-10-11(2)14-7-12(10)6-13(14)8-15(16(18,19)20,17(21,22)23)26-9-25-5-4-24-3/h10-14H,4-9H2,1-3H3
InChIKeyKHGVQJBWTWUGTF-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
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 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 20743926) is 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is COCCOCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is KHGVQJBWTWUGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O3/c1-10-11(2)14-7-12(10)6-13(14)8-15(16(18,19)20,17(21,22)23)26-9-25-5-4-24-3/h10-14H,4-9H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 392.38 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 20743926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).