4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C22H32F6O3 — CID 20743946

IUPAC4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOCCOCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H32F6O3/c1-11-12(2)16-8-15(11)18-13-6-14(17(7-13)19(16)18)9-20(21(23,24)25,22(26,27)28)31-10-30-5-4-29-3/h11-19H,4-10H2,1-3H3
InChIKeyZOMSSWHWVUGHIZ-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.69
Rot. Bonds8

About 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20743946) has the molecular formula C22H32F6O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20743946
Molecular FormulaC22H32F6O3
Molecular Weight458.48 g/mol
Exact Mass458.23
IUPAC Name4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOCCOCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H32F6O3/c1-11-12(2)16-8-15(11)18-13-6-14(17(7-13)19(16)18)9-20(21(23,24)25,22(26,27)28)31-10-30-5-4-29-3/h11-19H,4-10H2,1-3H3
InChIKeyZOMSSWHWVUGHIZ-UHFFFAOYSA-N
XLogP5.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', '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 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 20743946) is 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is COCCOCOC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is ZOMSSWHWVUGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F6O3/c1-11-12(2)16-8-15(11)18-13-6-14(17(7-13)19(16)18)9-20(21(23,24)25,22(26,27)28)31-10-30-5-4-29-3/h11-19H,4-10H2,1-3H3.
What are the key properties of 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 458.48 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20743946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).