3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane

C12H16F8O2 — CID 20770040

IUPAC3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
SMILESCOCOC1(C(F)(F)F)CC(C)C(F)C(C(C)(F)F)C1(F)F
InChIInChI=1S/C12H16F8O2/c1-6-4-10(12(18,19)20,22-5-21-3)11(16,17)8(7(6)13)9(2,14)15/h6-8H,4-5H2,1-3H3
InChIKeyQLFGVFYNGQSJDW-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.19
Rot. Bonds4

About 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane

3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane (PubChem CID 20770040) has the molecular formula C12H16F8O2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
PubChem CID20770040
Molecular FormulaC12H16F8O2
Molecular Weight344.24 g/mol
Exact Mass344.10
IUPAC Name3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
SMILESCOCOC1(C(F)(F)F)CC(C)C(F)C(C(C)(F)F)C1(F)F
InChIInChI=1S/C12H16F8O2/c1-6-4-10(12(18,19)20,22-5-21-3)11(16,17)8(7(6)13)9(2,14)15/h6-8H,4-5H2,1-3H3
InChIKeyQLFGVFYNGQSJDW-UHFFFAOYSA-N
XLogP4.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
The IUPAC name of 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane (CID 20770040) is 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
The canonical SMILES for 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane is COCOC1(C(F)(F)F)CC(C)C(F)C(C(C)(F)F)C1(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
The InChIKey is QLFGVFYNGQSJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O2/c1-6-4-10(12(18,19)20,22-5-21-3)11(16,17)8(7(6)13)9(2,14)15/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane?
3-(1,1-difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane has a molecular weight of 344.24 g/mol, XLogP of 4.19, 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)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 20770040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).