1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane

C11H15F6N — CID 160982578

IUPAC1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane
SMILESCC(F)=C(N1CCCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F6N/c1-8(12)9(10(13,14)11(15,16)17)18-6-4-2-3-5-7-18/h2-7H2,1H3
InChIKeyOHXPSWFXTJXVAT-UHFFFAOYSA-N
MW275.24 g/mol
LogP4.26
Rot. Bonds2

About 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane

1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane (PubChem CID 160982578) has the molecular formula C11H15F6N and a molecular weight of 275.24 g/mol. Its IUPAC name is 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane.

Molecular Properties

Compound Name1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane
PubChem CID160982578
Molecular FormulaC11H15F6N
Molecular Weight275.24 g/mol
Exact Mass275.11
IUPAC Name1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane
SMILESCC(F)=C(N1CCCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F6N/c1-8(12)9(10(13,14)11(15,16)17)18-6-4-2-3-5-7-18/h2-7H2,1H3
InChIKeyOHXPSWFXTJXVAT-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane
CID 147789534
(Z)-5,5,6,6,6-pentafluoro-4-piperidin-1-ylhex-3-en-2-one
CID 91738774
1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine
CID 166661052
2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
3,3,3-trifluoro-2-hydroxy-2-methyl-1-piperidin-1-ylpropan-1-one
CID 10751652
2,2,3,3,4,4,5,5-octafluoro-1,6-di(piperidin-1-yl)hexane-1,6-dione
CID 3095784
1-(3,3-difluorobut-1-en-2-yl)piperidine
CID 142415656
1-[(E)-4,4,4-trifluorobut-2-en-2-yl]pyrrolidine
CID 129271802
1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione
CID 5093018
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-piperidin-1-ylnonan-1-one
CID 3572182
1-(3,3,3-trifluoroprop-1-en-2-yl)piperidine
CID 155072526
1-prop-1-en-2-ylpiperidine
CID 12570653

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane?
The IUPAC name of 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane (CID 160982578) is 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane.
What is the SMILES notation for 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane?
The canonical SMILES for 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane is CC(F)=C(N1CCCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane?
The InChIKey is OHXPSWFXTJXVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6N/c1-8(12)9(10(13,14)11(15,16)17)18-6-4-2-3-5-7-18/h2-7H2,1H3.
What are the key properties of 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane?
1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane has a molecular weight of 275.24 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4,5,5,5-hexafluoropent-2-en-3-yl)azepane is sourced from PubChem (CID 160982578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).