1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane

C21H40F2O2 — CID 174162169

IUPAC1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane
SMILESCCOCC(CCC(F)(F)CC(C)C)(COCC)C1CCC(C)CC1
InChIInChI=1S/C21H40F2O2/c1-6-24-15-20(16-25-7-2,19-10-8-18(5)9-11-19)12-13-21(22,23)14-17(3)4/h17-19H,6-16H2,1-5H3
InChIKeyVYEBUWZAIZMJKW-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.33
Rot. Bonds12

About 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane

1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane (PubChem CID 174162169) has the molecular formula C21H40F2O2 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane
PubChem CID174162169
Molecular FormulaC21H40F2O2
Molecular Weight362.55 g/mol
Exact Mass362.30
IUPAC Name1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane
SMILESCCOCC(CCC(F)(F)CC(C)C)(COCC)C1CCC(C)CC1
InChIInChI=1S/C21H40F2O2/c1-6-24-15-20(16-25-7-2,19-10-8-18(5)9-11-19)12-13-21(22,23)14-17(3)4/h17-19H,6-16H2,1-5H3
InChIKeyVYEBUWZAIZMJKW-UHFFFAOYSA-N
XLogP6.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.33
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-(Propoxymethyl)-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026545
1-(3-Methoxypropyl)-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026602
1-Cyclohexyl-4-[5,5,5-trifluoro-4-(propoxymethyl)pentyl]cyclohexane
CID 19026639
1-Cyclohexyl-4-[6-ethoxy-4-(trifluoromethyl)hexyl]cyclohexane
CID 19026662
1-Cyclohexyl-4-[7-methoxy-4-(trifluoromethyl)heptyl]cyclohexane
CID 19026708
1-(5,5-Difluoro-6,6-dimethylheptyl)-1-(propan-2-yloxymethyl)cyclohexane
CID 58275591
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
2-[2-(17-Fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
CID 126585944
1-(15-Fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane
CID 126586518
1,1,1,2,2-Pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane
CID 126586524

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane?
The IUPAC name of 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane (CID 174162169) is 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane.
What is the SMILES notation for 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane?
The canonical SMILES for 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane is CCOCC(CCC(F)(F)CC(C)C)(COCC)C1CCC(C)CC1.
What is the InChIKey of 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane?
The InChIKey is VYEBUWZAIZMJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40F2O2/c1-6-24-15-20(16-25-7-2,19-10-8-18(5)9-11-19)12-13-21(22,23)14-17(3)4/h17-19H,6-16H2,1-5H3.
What are the key properties of 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane?
1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane has a molecular weight of 362.55 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane is sourced from PubChem (CID 174162169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).