4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one

C12H11F5N2O — CID 115564263

IUPAC4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one
SMILESO=C1CC(Nc2c(F)c(F)c(F)c(F)c2F)CCCN1
InChIInChI=1S/C12H11F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-2-1-3-18-6(20)4-5/h5,19H,1-4H2,(H,18,20)
InChIKeyIXIJQXBYBQLEPE-UHFFFAOYSA-N
MW294.22 g/mol
LogP2.46
Rot. Bonds2

About 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one

4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one (PubChem CID 115564263) has the molecular formula C12H11F5N2O and a molecular weight of 294.22 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one
PubChem CID115564263
Molecular FormulaC12H11F5N2O
Molecular Weight294.22 g/mol
Exact Mass294.08
IUPAC Name4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one
SMILESO=C1CC(Nc2c(F)c(F)c(F)c(F)c2F)CCCN1
InChIInChI=1S/C12H11F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-2-1-3-18-6(20)4-5/h5,19H,1-4H2,(H,18,20)
InChIKeyIXIJQXBYBQLEPE-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one?
The IUPAC name of 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one (CID 115564263) is 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one?
The canonical SMILES for 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one is O=C1CC(Nc2c(F)c(F)c(F)c(F)c2F)CCCN1.
What is the InChIKey of 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one?
The InChIKey is IXIJQXBYBQLEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-2-1-3-18-6(20)4-5/h5,19H,1-4H2,(H,18,20).
What are the key properties of 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one?
4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one has a molecular weight of 294.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluoroanilino)azepan-2-one is sourced from PubChem (CID 115564263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).