[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane

C20H38F2O2 — CID 174162053

IUPAC[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane
SMILESCCOCC(CCC(F)(F)CC(C)C)(COCC)C1CCCCC1
InChIInChI=1S/C20H38F2O2/c1-5-23-15-19(16-24-6-2,18-10-8-7-9-11-18)12-13-20(21,22)14-17(3)4/h17-18H,5-16H2,1-4H3
InChIKeyBADYJMBXYXNHDF-UHFFFAOYSA-N
MW348.52 g/mol
LogP6.09
Rot. Bonds12

About [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane

[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane (PubChem CID 174162053) has the molecular formula C20H38F2O2 and a molecular weight of 348.52 g/mol. Its IUPAC name is [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane.

Molecular Properties

Compound Name[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane
PubChem CID174162053
Molecular FormulaC20H38F2O2
Molecular Weight348.52 g/mol
Exact Mass348.28
IUPAC Name[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane
SMILESCCOCC(CCC(F)(F)CC(C)C)(COCC)C1CCCCC1
InChIInChI=1S/C20H38F2O2/c1-5-23-15-19(16-24-6-2,18-10-8-7-9-11-18)12-13-20(21,22)14-17(3)4/h17-18H,5-16H2,1-4H3
InChIKeyBADYJMBXYXNHDF-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Ethoxyethyl)-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026523
1-Cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane
CID 19026639
1-Cyclohexyl-4-[6-ethoxy-4-(trifluoromethyl)hexyl]cyclohexane
CID 19026662
[2-(Butan-2-yloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 57806697
1-Butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane
CID 58051840
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
CID 58275591
[2-(2-Ethyl-3-hydroperoxy-2-methylbutoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58823664
3-(5,5-Difluoro-6,6-dimethylheptyl)-3-ethyl-4-methyloxolane
CID 68343134
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(ethoxymethyl)cyclohexane
CID 68343172
[2-(Butan-2-yloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane
CID 90760835
8-(Ethoxymethyl)-8-ethyl-3,3-difluoro-2,2-dimethyldecane
CID 118527073
1-[2-Tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
CID 126585953

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane?
The IUPAC name of [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane (CID 174162053) is [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane.
What is the SMILES notation for [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane?
The canonical SMILES for [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane is CCOCC(CCC(F)(F)CC(C)C)(COCC)C1CCCCC1.
What is the InChIKey of [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane?
The InChIKey is BADYJMBXYXNHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F2O2/c1-5-23-15-19(16-24-6-2,18-10-8-7-9-11-18)12-13-20(21,22)14-17(3)4/h17-18H,5-16H2,1-4H3.
What are the key properties of [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane?
[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane has a molecular weight of 348.52 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane is sourced from PubChem (CID 174162053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).