1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane

C17H22F11NO2 — CID 137452179

IUPAC1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane
SMILESFC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)CO1
InChIInChI=1S/C17H22F11NO2/c18-12(16(23,24)25)14(19,20)7-10-8-31-11(9-30-10)15(21,22)13(17(26,27)28)29-5-3-1-2-4-6-29/h10-13H,1-9H2
InChIKeyBDVGRFPAWNXCGD-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.14
Rot. Bonds6

About 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane

1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane (PubChem CID 137452179) has the molecular formula C17H22F11NO2 and a molecular weight of 481.35 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane
PubChem CID137452179
Molecular FormulaC17H22F11NO2
Molecular Weight481.35 g/mol
Exact Mass481.15
IUPAC Name1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane
SMILESFC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)CO1
InChIInChI=1S/C17H22F11NO2/c18-12(16(23,24)25)14(19,20)7-10-8-31-11(9-30-10)15(21,22)13(17(26,27)28)29-5-3-1-2-4-6-29/h10-13H,1-9H2
InChIKeyBDVGRFPAWNXCGD-UHFFFAOYSA-N
XLogP5.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane (CID 137452179) is 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane is FC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)CO1.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane?
The InChIKey is BDVGRFPAWNXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F11NO2/c18-12(16(23,24)25)14(19,20)7-10-8-31-11(9-30-10)15(21,22)13(17(26,27)28)29-5-3-1-2-4-6-29/h10-13H,1-9H2.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane?
1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane has a molecular weight of 481.35 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3-pentafluoro-3-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]propan-2-yl]azepane is sourced from PubChem (CID 137452179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).