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

C20H28F6O2 — CID 20771672

IUPAC4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOC(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H28F6O2/c1-3-27-10(2)28-18(19(21,22)23,20(24,25)26)9-14-7-13-8-15(14)17-12-5-4-11(6-12)16(13)17/h10-17H,3-9H2,1-2H3
InChIKeyMAEMHZUKQWYELP-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.96
Rot. Bonds6

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

4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20771672) has the molecular formula C20H28F6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20771672
Molecular FormulaC20H28F6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Name4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCOC(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H28F6O2/c1-3-27-10(2)28-18(19(21,22)23,20(24,25)26)9-14-7-13-8-15(14)17-12-5-4-11(6-12)16(13)17/h10-17H,3-9H2,1-2H3
InChIKeyMAEMHZUKQWYELP-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.96
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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Related Compounds

5-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743940
5-[2-(Cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743941
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
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
Tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 20743947
9-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743948
4,4,5-Trifluoro-5-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743953
4-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743955
9-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743956
3-[2-(1-Cyclohexyloxy-2,2,2-trifluoroethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 20756290
4,5-Dimethyl-9-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 20771587
2-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 20771641

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 20771672) is 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is CCOC(C)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is MAEMHZUKQWYELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O2/c1-3-27-10(2)28-18(19(21,22)23,20(24,25)26)9-14-7-13-8-15(14)17-12-5-4-11(6-12)16(13)17/h10-17H,3-9H2,1-2H3.
What are the key properties of 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 414.43 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20771672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).