1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane

C16H22F9NO2 — CID 137452159

IUPAC1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane
SMILESFC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(F)N2CCCCCC2)CO1
InChIInChI=1S/C16H22F9NO2/c17-12(16(23,24)25)14(19,20)7-10-8-28-11(9-27-10)15(21,22)13(18)26-5-3-1-2-4-6-26/h10-13H,1-9H2
InChIKeyBCNPWIVKLLCTSD-UHFFFAOYSA-N
MW431.34 g/mol
LogP4.50
Rot. Bonds6

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

1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane (PubChem CID 137452159) has the molecular formula C16H22F9NO2 and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane
PubChem CID137452159
Molecular FormulaC16H22F9NO2
Molecular Weight431.34 g/mol
Exact Mass431.15
IUPAC Name1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane
SMILESFC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(F)N2CCCCCC2)CO1
InChIInChI=1S/C16H22F9NO2/c17-12(16(23,24)25)14(19,20)7-10-8-28-11(9-27-10)15(21,22)13(18)26-5-3-1-2-4-6-26/h10-13H,1-9H2
InChIKeyBCNPWIVKLLCTSD-UHFFFAOYSA-N
XLogP4.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane?
The IUPAC name of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane (CID 137452159) is 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane.
What is the SMILES notation for 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane?
The canonical SMILES for 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane is FC(C(F)(F)F)C(F)(F)CC1COC(C(F)(F)C(F)N2CCCCCC2)CO1.
What is the InChIKey of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane?
The InChIKey is BCNPWIVKLLCTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F9NO2/c17-12(16(23,24)25)14(19,20)7-10-8-28-11(9-27-10)15(21,22)13(18)26-5-3-1-2-4-6-26/h10-13H,1-9H2.
What are the key properties of 1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane?
1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane has a molecular weight of 431.34 g/mol, XLogP of 4.50, 6 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-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]azepane is sourced from PubChem (CID 137452159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).