1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane

C17H24F9NO2 — CID 145366235

IUPAC1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane
SMILESCC1(C(F)(F)C(F)C(F)(F)F)COCC(C(F)(F)C(F)N2CCCCCC2)OC1
InChIInChI=1S/C17H24F9NO2/c1-14(16(22,23)12(18)17(24,25)26)9-28-8-11(29-10-14)15(20,21)13(19)27-6-4-2-3-5-7-27/h11-13H,2-10H2,1H3
InChIKeyYOBBIXWYLAVCBE-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.75
Rot. Bonds5

About 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane

1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane (PubChem CID 145366235) has the molecular formula C17H24F9NO2 and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane
PubChem CID145366235
Molecular FormulaC17H24F9NO2
Molecular Weight445.37 g/mol
Exact Mass445.17
IUPAC Name1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane
SMILESCC1(C(F)(F)C(F)C(F)(F)F)COCC(C(F)(F)C(F)N2CCCCCC2)OC1
InChIInChI=1S/C17H24F9NO2/c1-14(16(22,23)12(18)17(24,25)26)9-28-8-11(29-10-14)15(20,21)13(19)27-6-4-2-3-5-7-27/h11-13H,2-10H2,1H3
InChIKeyYOBBIXWYLAVCBE-UHFFFAOYSA-N
XLogP4.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]propyl]azepane
CID 145366218
4-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxan-2-yl]ethyl]morpholine
CID 145366216
1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine
CID 137452160
1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]pyrrolidine;hydrofluoride
CID 161145766
1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]piperidine
CID 130427250
1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]-4-(trifluoromethyl)piperazine
CID 137452158
1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]-4-(trifluoromethyl)piperazine
CID 130427264
4-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]-2,6-bis(trifluoromethyl)morpholine
CID 130427257
1-(1,2,2-trifluoro-3,3-dimethylbutyl)piperidine
CID 134535648
2-(1,1,2,2-tetrafluoroethyl)oxirane
CID 87603604
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
CID 130418410
1,1-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane
CID 87672074

Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane?
The IUPAC name of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane (CID 145366235) is 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane.
What is the SMILES notation for 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane?
The canonical SMILES for 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane is CC1(C(F)(F)C(F)C(F)(F)F)COCC(C(F)(F)C(F)N2CCCCCC2)OC1.
What is the InChIKey of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane?
The InChIKey is YOBBIXWYLAVCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F9NO2/c1-14(16(22,23)12(18)17(24,25)26)9-28-8-11(29-10-14)15(20,21)13(19)27-6-4-2-3-5-7-27/h11-13H,2-10H2,1H3.
What are the key properties of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane?
1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane has a molecular weight of 445.37 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane is sourced from PubChem (CID 145366235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).