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

C18H24F11NO2 — CID 145366218

IUPAC1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]propyl]azepane
SMILESCC1(C(F)(F)C(F)C(F)(F)F)COCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)OC1
InChIInChI=1S/C18H24F11NO2/c1-14(16(22,23)12(19)17(24,25)26)9-31-8-11(32-10-14)15(21,18(27,28)29)13(20)30-6-4-2-3-5-7-30/h11-13H,2-10H2,1H3
InChIKeyKLCHQRQWWJNOIU-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.39
Rot. Bonds5

About 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

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 (PubChem CID 145366218) has the molecular formula C18H24F11NO2 and a molecular weight of 495.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]propyl]azepane
PubChem CID145366218
Molecular FormulaC18H24F11NO2
Molecular Weight495.37 g/mol
Exact Mass495.16
IUPAC Name1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]propyl]azepane
SMILESCC1(C(F)(F)C(F)C(F)(F)F)COCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)OC1
InChIInChI=1S/C18H24F11NO2/c1-14(16(22,23)12(19)17(24,25)26)9-31-8-11(32-10-14)15(21,18(27,28)29)13(20)30-6-4-2-3-5-7-30/h11-13H,2-10H2,1H3
InChIKeyKLCHQRQWWJNOIU-UHFFFAOYSA-N
XLogP5.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.39
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-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)-6-methyl-1,4-dioxepan-2-yl]ethyl]azepane
CID 145366235
1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]piperidine
CID 130427250
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
4-[2-[5-(1,2-difluoro-1-morpholin-4-ylpropan-2-yl)oxolan-2-yl]-1,2,3,3,3-pentafluoropropyl]morpholine;4-[1,2,3,3,3-pentafluoro-2-(oxolan-2-yl)propyl]morpholine;trihydrofluoride
CID 159579864
1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]pyrrolidine;hydrofluoride
CID 161145766
1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine
CID 137452160
4-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]-2,6-bis(trifluoromethyl)morpholine
CID 130427251
1-(1,2,2-trifluoro-3,3-dimethylbutyl)piperidine
CID 134535648
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
2,2,3,3,5,5,6,6-octafluoro-4-[1,2,3,3,3-pentafluoro-2-(oxolan-2-yl)propyl]morpholine
CID 130408091
1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]-4-(trifluoromethyl)piperazine
CID 130427264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(F)(F)C(F)C(F)(F)F)COCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)OC1.
What is the InChIKey of 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?
The InChIKey is KLCHQRQWWJNOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F11NO2/c1-14(16(22,23)12(19)17(24,25)26)9-31-8-11(32-10-14)15(21,18(27,28)29)13(20)30-6-4-2-3-5-7-30/h11-13H,2-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 495.37 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145366218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).