2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane

C12H18F8O2 — CID 20764965

IUPAC2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane
SMILESCCC(F)CC(OCOC)(C(F)(F)F)C(F)(F)CC(C)(F)F
InChIInChI=1S/C12H18F8O2/c1-4-8(13)5-10(12(18,19)20,22-7-21-3)11(16,17)6-9(2,14)15/h8H,4-7H2,1-3H3
InChIKeyHRKJNOKETMISQJ-UHFFFAOYSA-N
MW346.26 g/mol
LogP4.73
Rot. Bonds9

About 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane

2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane (PubChem CID 20764965) has the molecular formula C12H18F8O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane.

Molecular Properties

Compound Name2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane
PubChem CID20764965
Molecular FormulaC12H18F8O2
Molecular Weight346.26 g/mol
Exact Mass346.12
IUPAC Name2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane
SMILESCCC(F)CC(OCOC)(C(F)(F)F)C(F)(F)CC(C)(F)F
InChIInChI=1S/C12H18F8O2/c1-4-8(13)5-10(12(18,19)20,22-7-21-3)11(16,17)6-9(2,14)15/h8H,4-7H2,1-3H3
InChIKeyHRKJNOKETMISQJ-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.73
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

2-(1-Ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane
CID 20756273
1,5,5,7,7-Pentafluoro-4-(methoxymethoxy)-2-methyl-4-(trifluoromethyl)octane
CID 20781750
4-(Ethoxymethoxy)-1,5,5,7,7-pentafluoro-2-methyl-4-(trifluoromethyl)octane
CID 20781756
4-Ethyl-5,5-difluoro-4,6-dimethyl-6-(trifluoromethyl)-1,3-dioxane
CID 57682271
1,1,1-Trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane
CID 58205898
Methyl [3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
CID 58841686
2,2,4,4,7-Pentafluoro-5-(2-methoxyethoxymethoxy)-5-(trifluoromethyl)nonane
CID 59189159
Methyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate
CID 59676505
Tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
CID 88868480
2-(1-Ethoxyethoxy)-1,1,1-trifluoro-2-(trifluoromethyl)hexane
CID 90191552
1,1,1-Trifluoro-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane
CID 118052177
Tert-butyl [1,2,2,5-tetrafluoro-3-(trifluoromethyl)heptan-3-yl] carbonate
CID 140480487

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane?
The IUPAC name of 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane (CID 20764965) is 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane.
What is the SMILES notation for 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane?
The canonical SMILES for 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane is CCC(F)CC(OCOC)(C(F)(F)F)C(F)(F)CC(C)(F)F.
What is the InChIKey of 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane?
The InChIKey is HRKJNOKETMISQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F8O2/c1-4-8(13)5-10(12(18,19)20,22-7-21-3)11(16,17)6-9(2,14)15/h8H,4-7H2,1-3H3.
What are the key properties of 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane?
2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane has a molecular weight of 346.26 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7-pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane is sourced from PubChem (CID 20764965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).