1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C11H12F9NO — CID 3476678

IUPAC1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F9NO/c12-8(13,7(22)21-5-3-1-2-4-6-21)9(14,15)10(16,17)11(18,19)20/h1-6H2
InChIKeyYNFSEVNMZVOJJG-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.86
Rot. Bonds3

About 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 3476678) has the molecular formula C11H12F9NO and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID3476678
Molecular FormulaC11H12F9NO
Molecular Weight345.21 g/mol
Exact Mass345.08
IUPAC Name1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F9NO/c12-8(13,7(22)21-5-3-1-2-4-6-21)9(14,15)10(16,17)11(18,19)20/h1-6H2
InChIKeyYNFSEVNMZVOJJG-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.86
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-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 3476678) is 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is O=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is YNFSEVNMZVOJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F9NO/c12-8(13,7(22)21-5-3-1-2-4-6-21)9(14,15)10(16,17)11(18,19)20/h1-6H2.
What are the key properties of 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 345.21 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 3476678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).