6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane

C11H13F9O2 — CID 145366206

IUPAC6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane
SMILESCC1(C(F)(F)C(F)C(F)(F)F)COCC(CC(F)(F)F)OC1
InChIInChI=1S/C11H13F9O2/c1-8(10(16,17)7(12)11(18,19)20)4-21-3-6(22-5-8)2-9(13,14)15/h6-7H,2-5H2,1H3
InChIKeyKCGUNHKPAIHNAB-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.90
Rot. Bonds3

About 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane

6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane (PubChem CID 145366206) has the molecular formula C11H13F9O2 and a molecular weight of 348.21 g/mol. Its IUPAC name is 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane.

Molecular Properties

Compound Name6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane
PubChem CID145366206
Molecular FormulaC11H13F9O2
Molecular Weight348.21 g/mol
Exact Mass348.08
IUPAC Name6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane
SMILESCC1(C(F)(F)C(F)C(F)(F)F)COCC(CC(F)(F)F)OC1
InChIInChI=1S/C11H13F9O2/c1-8(10(16,17)7(12)11(18,19)20)4-21-3-6(22-5-8)2-9(13,14)15/h6-7H,2-5H2,1H3
InChIKeyKCGUNHKPAIHNAB-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane with MolForge

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Related Compounds

5,5,7-Trifluoro-7-(1-fluoroethyl)-6-(fluoromethyl)-2,3-dimethyl-1,4-dioxepane
CID 20189170
2-Methyl-3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-1,4-dioxane
CID 59741566
5-(1-Fluoroethyl)-6-(fluoromethyl)-2,3-dimethyl-1,4-dioxepane
CID 70383250
2,4-Dimethyl-1-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-yloxymethyl)pentane
CID 117634674
3-[2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)ethoxy]-2,2,5,5-tetramethylhexane
CID 117767702
2-(1,1-Difluoro-2-methyl-1-propan-2-yloxypropan-2-yl)oxy-1,1,1,2,3,3-hexafluoro-4,4-dimethylpentane
CID 134214281
3-Methyl-3-[2,2,3,3,3-pentafluoro-1-[1,2,3,3,3-pentafluoro-2-(trifluoromethyl)propoxy]propyl]oxetane
CID 140128283
2-[[5,5,5-Trifluoro-4-methyl-4-(trifluoromethyl)pentoxy]methyl]oxirane
CID 143403551
(2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane
CID 156550765

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane?
The IUPAC name of 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane (CID 145366206) is 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane.
What is the SMILES notation for 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane?
The canonical SMILES for 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane is CC1(C(F)(F)C(F)C(F)(F)F)COCC(CC(F)(F)F)OC1.
What is the InChIKey of 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane?
The InChIKey is KCGUNHKPAIHNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F9O2/c1-8(10(16,17)7(12)11(18,19)20)4-21-3-6(22-5-8)2-9(13,14)15/h6-7H,2-5H2,1H3.
What are the key properties of 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane?
6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane has a molecular weight of 348.21 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-2-(2,2,2-trifluoroethyl)-1,4-dioxepane is sourced from PubChem (CID 145366206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).