3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane

C12H17F7O2 — CID 91043963

IUPAC3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
SMILESCOCOC1(C(F)(F)F)CC(C)CC(C(C)(F)F)C1(F)F
InChIInChI=1S/C12H17F7O2/c1-7-4-8(9(2,13)14)11(15,16)10(5-7,12(17,18)19)21-6-20-3/h7-8H,4-6H2,1-3H3
InChIKeyZBDFLHQYVMYSPD-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.24
Rot. Bonds4

About 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane

3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane (PubChem CID 91043963) has the molecular formula C12H17F7O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
PubChem CID91043963
Molecular FormulaC12H17F7O2
Molecular Weight326.25 g/mol
Exact Mass326.11
IUPAC Name3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
SMILESCOCOC1(C(F)(F)F)CC(C)CC(C(C)(F)F)C1(F)F
InChIInChI=1S/C12H17F7O2/c1-7-4-8(9(2,13)14)11(15,16)10(5-7,12(17,18)19)21-6-20-3/h7-8H,4-6H2,1-3H3
InChIKeyZBDFLHQYVMYSPD-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[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
1,5,5,7,7-Pentafluoro-4-(methoxymethoxy)-2-methyl-4-(trifluoromethyl)octane
CID 20781750
Tert-butyl [2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 20826480
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-Ethyl-3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]cyclopentane
CID 57723671
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
The IUPAC name of 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane (CID 91043963) is 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
The canonical SMILES for 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane is COCOC1(C(F)(F)F)CC(C)CC(C(C)(F)F)C1(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
The InChIKey is ZBDFLHQYVMYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O2/c1-7-4-8(9(2,13)14)11(15,16)10(5-7,12(17,18)19)21-6-20-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane has a molecular weight of 326.25 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-2,2-difluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 91043963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).