1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane

C13H22F6O2 — CID 58205898

IUPAC1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane
SMILESCCC(C)CC(OCOC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H22F6O2/c1-6-9(2)7-11(12(14,15)16,13(17,18)19)21-8-20-10(3,4)5/h9H,6-8H2,1-5H3
InChIKeyXUKDUDWDMSMEAN-UHFFFAOYSA-N
MW324.31 g/mol
LogP5.08
Rot. Bonds6

About 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane

1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane (PubChem CID 58205898) has the molecular formula C13H22F6O2 and a molecular weight of 324.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane
PubChem CID58205898
Molecular FormulaC13H22F6O2
Molecular Weight324.31 g/mol
Exact Mass324.15
IUPAC Name1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane
SMILESCCC(C)CC(OCOC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H22F6O2/c1-6-9(2)7-11(12(14,15)16,13(17,18)19)21-8-20-10(3,4)5/h9H,6-8H2,1-5H3
InChIKeyXUKDUDWDMSMEAN-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Ethoxyethoxy)-1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexane
CID 20756273
Tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate
CID 20756292
2,2,4,4,7-Pentafluoro-5-(methoxymethoxy)-5-(trifluoromethyl)nonane
CID 20764965
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
Tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate
CID 21020798
2-(Ethoxymethoxy)-1,1,1,5-tetrafluoro-4-methyl-2-(trifluoromethyl)pentane
CID 21362172
4-Ethyl-5,5-difluoro-4,6-dimethyl-6-(trifluoromethyl)-1,3-dioxane
CID 57682271
Tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate
CID 58205697
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane?
The IUPAC name of 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane (CID 58205898) is 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane is CCC(C)CC(OCOC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane?
The InChIKey is XUKDUDWDMSMEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F6O2/c1-6-9(2)7-11(12(14,15)16,13(17,18)19)21-8-20-10(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane?
1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane has a molecular weight of 324.31 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]-2-(trifluoromethyl)hexane is sourced from PubChem (CID 58205898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).