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

C17H22F11NO — CID 130427295

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

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

1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane (PubChem CID 130427295) has the molecular formula C17H22F11NO and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane
PubChem CID130427295
Molecular FormulaC17H22F11NO
Molecular Weight465.35 g/mol
Exact Mass465.15
IUPAC Name1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)O1
InChIInChI=1S/C17H22F11NO/c18-12(16(23,24)25)14(19,20)10-6-5-7-11(30-10)15(21,22)13(17(26,27)28)29-8-3-1-2-4-9-29/h10-13H,1-9H2
InChIKeyVBPPPCSTNAJXOR-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

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Related Compounds

1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
CID 130418409
1-[1,1,1,3,3-Pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
CID 130418412
1-[1,1,1,3,3-Pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
CID 130427252
1-[1,2,2-Trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane
CID 130427253
1-[1,2,2-Trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane
CID 130427265
1-[1,2,3,3,3-Pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]azepane
CID 130427275
1-[1,1,1,3,3-Pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine
CID 130427277
1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine
CID 130427285
1-[1,1,1,3,3-Pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]piperidine
CID 130427290
1-[1,1,1,3,3-Pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]piperidine
CID 130427294
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
2,2-Difluorobutane;4-(3,3-difluorocyclohexyl)oxy-1-propan-2-ylazepane
CID 172265884

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane (CID 130427295) is 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane is FC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)O1.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane?
The InChIKey is VBPPPCSTNAJXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F11NO/c18-12(16(23,24)25)14(19,20)10-6-5-7-11(30-10)15(21,22)13(17(26,27)28)29-8-3-1-2-4-9-29/h10-13H,1-9H2.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane?
1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]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-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane is sourced from PubChem (CID 130427295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).