1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane

C11H12F9N — CID 147789534

IUPAC1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane
SMILESF/C(=C(/N1CCCCCC1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F9N/c12-7(10(15,16)17)8(9(13,14)11(18,19)20)21-5-3-1-2-4-6-21/h1-6H2/b8-7+
InChIKeyHJIVXGLAZPRUNN-BQYQJAHWSA-N
MW329.21 g/mol
LogP4.80
Rot. Bonds2

About 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane

1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane (PubChem CID 147789534) has the molecular formula C11H12F9N and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane.

Molecular Properties

Compound Name1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane
PubChem CID147789534
Molecular FormulaC11H12F9N
Molecular Weight329.21 g/mol
Exact Mass329.08
IUPAC Name1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane
SMILESF/C(=C(/N1CCCCCC1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F9N/c12-7(10(15,16)17)8(9(13,14)11(18,19)20)21-5-3-1-2-4-6-21/h1-6H2/b8-7+
InChIKeyHJIVXGLAZPRUNN-BQYQJAHWSA-N
XLogP4.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane?
The IUPAC name of 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane (CID 147789534) is 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane.
What is the SMILES notation for 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane?
The canonical SMILES for 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane is F/C(=C(/N1CCCCCC1)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane?
The InChIKey is HJIVXGLAZPRUNN-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12F9N/c12-7(10(15,16)17)8(9(13,14)11(18,19)20)21-5-3-1-2-4-6-21/h1-6H2/b8-7+.
What are the key properties of 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane?
1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane has a molecular weight of 329.21 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,1,1,2,4,4,5,5,5-nonafluoropent-2-en-3-yl]azepane is sourced from PubChem (CID 147789534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).