1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane

C16H20F11NO — CID 130427245

IUPAC1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)O1
InChIInChI=1S/C16H20F11NO/c17-11(15(22,23)24)14(20,21)10-6-5-9(29-10)13(19,16(25,26)27)12(18)28-7-3-1-2-4-8-28/h9-12H,1-8H2
InChIKeyIFACIVLMCYJMGO-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.51
Rot. Bonds5

About 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane

1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane (PubChem CID 130427245) has the molecular formula C16H20F11NO and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane.

Molecular Properties

Compound Name1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane
PubChem CID130427245
Molecular FormulaC16H20F11NO
Molecular Weight451.32 g/mol
Exact Mass451.14
IUPAC Name1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)O1
InChIInChI=1S/C16H20F11NO/c17-11(15(22,23)24)14(20,21)10-6-5-9(29-10)13(19,16(25,26)27)12(18)28-7-3-1-2-4-8-28/h9-12H,1-8H2
InChIKeyIFACIVLMCYJMGO-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane?
The IUPAC name of 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane (CID 130427245) is 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane.
What is the SMILES notation for 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane?
The canonical SMILES for 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane is FC(C(F)(F)F)C(F)(F)C1CCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)O1.
What is the InChIKey of 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane?
The InChIKey is IFACIVLMCYJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F11NO/c17-11(15(22,23)24)14(20,21)10-6-5-9(29-10)13(19,16(25,26)27)12(18)28-7-3-1-2-4-8-28/h9-12H,1-8H2.
What are the key properties of 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane?
1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane has a molecular weight of 451.32 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,3,3,3-pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane is sourced from PubChem (CID 130427245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).