1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane

C17H22F11NO — CID 130427275

IUPAC1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)O1
InChIInChI=1S/C17H22F11NO/c18-12(16(23,24)25)15(21,22)11-7-5-6-10(30-11)14(20,17(26,27)28)13(19)29-8-3-1-2-4-9-29/h10-13H,1-9H2
InChIKeyBHJJDEZHPWEJCD-UHFFFAOYSA-N
MW465.35 g/mol
LogP5.90
Rot. Bonds5

About 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane

1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane (PubChem CID 130427275) has the molecular formula C17H22F11NO and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane.

Molecular Properties

Compound Name1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane
PubChem CID130427275
Molecular FormulaC17H22F11NO
Molecular Weight465.35 g/mol
Exact Mass465.15
IUPAC Name1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)O1
InChIInChI=1S/C17H22F11NO/c18-12(16(23,24)25)15(21,22)11-7-5-6-10(30-11)14(20,17(26,27)28)13(19)29-8-3-1-2-4-9-29/h10-13H,1-9H2
InChIKeyBHJJDEZHPWEJCD-UHFFFAOYSA-N
XLogP5.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.90
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-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane?
The IUPAC name of 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane (CID 130427275) is 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-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)oxan-2-yl]propyl]azepane?
The canonical SMILES for 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane is FC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(C(F)N2CCCCCC2)C(F)(F)F)O1.
What is the InChIKey of 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane?
The InChIKey is BHJJDEZHPWEJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F11NO/c18-12(16(23,24)25)15(21,22)11-7-5-6-10(30-11)14(20,17(26,27)28)13(19)29-8-3-1-2-4-9-29/h10-13H,1-9H2.
What are the key properties of 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane?
1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane has a molecular weight of 465.35 g/mol, XLogP of 5.90, 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-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane is sourced from PubChem (CID 130427275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).