1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one

C9H12F4N4O — CID 46894980

IUPAC1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one
SMILES[N-]=[N+]=NC(F)(F)C(F)(F)C(=O)N1CCCCCC1
InChIInChI=1S/C9H12F4N4O/c10-8(11,9(12,13)15-16-14)7(18)17-5-3-1-2-4-6-17/h1-6H2
InChIKeyABEQLFHXZUCGMF-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.93
Rot. Bonds3

About 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one

1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one (PubChem CID 46894980) has the molecular formula C9H12F4N4O and a molecular weight of 268.21 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one
PubChem CID46894980
Molecular FormulaC9H12F4N4O
Molecular Weight268.21 g/mol
Exact Mass268.09
IUPAC Name1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one
SMILES[N-]=[N+]=NC(F)(F)C(F)(F)C(=O)N1CCCCCC1
InChIInChI=1S/C9H12F4N4O/c10-8(11,9(12,13)15-16-14)7(18)17-5-3-1-2-4-6-17/h1-6H2
InChIKeyABEQLFHXZUCGMF-UHFFFAOYSA-N
XLogP2.93
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one (CID 46894980) is 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one is [N-]=[N+]=NC(F)(F)C(F)(F)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one?
The InChIKey is ABEQLFHXZUCGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N4O/c10-8(11,9(12,13)15-16-14)7(18)17-5-3-1-2-4-6-17/h1-6H2.
What are the key properties of 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one?
1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one has a molecular weight of 268.21 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-azido-2,2,3,3-tetrafluoropropan-1-one is sourced from PubChem (CID 46894980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).