9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

C22H32F6O2 — CID 20771671

IUPAC9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOC(C)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H32F6O2/c1-5-29-12(4)30-20(21(23,24)25,22(26,27)28)9-14-6-13-7-17(14)19-16-8-15(18(13)19)10(2)11(16)3/h10-19H,5-9H2,1-4H3
InChIKeyZFZJNHGACRHCAD-UHFFFAOYSA-N
MW442.48 g/mol
LogP6.45
Rot. Bonds6

About 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20771671) has the molecular formula C22H32F6O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20771671
Molecular FormulaC22H32F6O2
Molecular Weight442.48 g/mol
Exact Mass442.23
IUPAC Name9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOC(C)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H32F6O2/c1-5-29-12(4)30-20(21(23,24)25,22(26,27)28)9-14-6-13-7-17(14)19-16-8-15(18(13)19)10(2)11(16)3/h10-19H,5-9H2,1-4H3
InChIKeyZFZJNHGACRHCAD-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 20771671) is 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CCOC(C)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is ZFZJNHGACRHCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F6O2/c1-5-29-12(4)30-20(21(23,24)25,22(26,27)28)9-14-6-13-7-17(14)19-16-8-15(18(13)19)10(2)11(16)3/h10-19H,5-9H2,1-4H3.
What are the key properties of 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 442.48 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20771671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).