1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane

C13H18F8O2 — CID 58721427

IUPAC1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane
SMILESCCOCOC1(C(F)(F)F)CC(C)CC(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C13H18F8O2/c1-4-22-7-23-11(13(19,20)21)6-8(2)5-10(16,9(3,14)15)12(11,17)18/h8H,4-7H2,1-3H3
InChIKeyYPLKNJUULJOTTQ-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.73
Rot. Bonds5

About 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane

1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane (PubChem CID 58721427) has the molecular formula C13H18F8O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane
PubChem CID58721427
Molecular FormulaC13H18F8O2
Molecular Weight358.27 g/mol
Exact Mass358.12
IUPAC Name1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane
SMILESCCOCOC1(C(F)(F)F)CC(C)CC(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C13H18F8O2/c1-4-22-7-23-11(13(19,20)21)6-8(2)5-10(16,9(3,14)15)12(11,17)18/h8H,4-7H2,1-3H3
InChIKeyYPLKNJUULJOTTQ-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 20743893
[1,1,1-Trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxymethylcyclohexane
CID 20743930
3-(1,1-Difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
CID 20770040
4-(Ethoxymethoxy)-1,5,5,7,7-pentafluoro-2-methyl-4-(trifluoromethyl)octane
CID 20781756
1-Butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 21053305
1-(1,1-Difluoroethyl)-1,2,2-trifluoro-3-(methoxymethoxy)-5-methyl-3-(trifluoromethyl)cyclohexane
CID 23597948
3-Ethyl-1,2,2-trifluoro-1-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]cyclohexane
CID 57723670
1-(1,1-Difluoroethyl)-1-fluoro-3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]cyclohexane
CID 57723676
2-[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 57806665
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroethoxymethoxy)propan-2-yl]cyclohexane
CID 57841680
1-(Ethoxymethoxy)-3,5-diethyl-3-fluoro-1-methylcyclohexane
CID 58205726
4-Methyl-1-propan-2-yl-2-[(1,1,1-trifluoro-2,4-dimethylhexan-2-yl)oxymethoxy]cyclohexane
CID 58205810

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane (CID 58721427) is 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane is CCOCOC1(C(F)(F)F)CC(C)CC(F)(C(C)(F)F)C1(F)F.
What is the InChIKey of 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane?
The InChIKey is YPLKNJUULJOTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F8O2/c1-4-22-7-23-11(13(19,20)21)6-8(2)5-10(16,9(3,14)15)12(11,17)18/h8H,4-7H2,1-3H3.
What are the key properties of 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane?
1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane has a molecular weight of 358.27 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-3-(ethoxymethoxy)-1,2,2-trifluoro-5-methyl-3-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 58721427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).