1-(1-amino-2,2,2-trichloroethyl)azepan-2-one

C8H13Cl3N2O — CID 130154873

IUPAC1-(1-amino-2,2,2-trichloroethyl)azepan-2-one
SMILESNC(N1CCCCCC1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3N2O/c9-8(10,11)7(12)13-5-3-1-2-4-6(13)14/h7H,1-5,12H2
InChIKeyHQMDOHHLSBMKEU-UHFFFAOYSA-N
MW259.56 g/mol
LogP2.04
Rot. Bonds1

About 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one

1-(1-amino-2,2,2-trichloroethyl)azepan-2-one (PubChem CID 130154873) has the molecular formula C8H13Cl3N2O and a molecular weight of 259.56 g/mol. Its IUPAC name is 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one.

Molecular Properties

Compound Name1-(1-amino-2,2,2-trichloroethyl)azepan-2-one
PubChem CID130154873
Molecular FormulaC8H13Cl3N2O
Molecular Weight259.56 g/mol
Exact Mass258.01
IUPAC Name1-(1-amino-2,2,2-trichloroethyl)azepan-2-one
SMILESNC(N1CCCCCC1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3N2O/c9-8(10,11)7(12)13-5-3-1-2-4-6(13)14/h7H,1-5,12H2
InChIKeyHQMDOHHLSBMKEU-UHFFFAOYSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-amino-2,2,2-trichloroethyl)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

Related Compounds

2-amino-2-(2-oxoazepan-1-yl)acetaldehyde
CID 88766977
1-propan-2-ylazonan-2-one
CID 101216305
1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one
CID 90987431
1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one
CID 25029673
1-[(2-chlorophenyl)-(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-2-one
CID 102530474
methane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolidin-2-one
CID 161431067
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
2-fluoro-2-(2-oxoazepan-1-yl)acetic acid
CID 81296728
bis(4-nitrophenol);1-(2,2,2-trichloro-1-hydroxyethyl)azepan-2-one
CID 21230621
1-(2,2,2-trifluoro-1-phenylethyl)piperidin-2-one
CID 69084296
acetylene;1-propan-2-ylpyrrolidin-2-one
CID 178109061
4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid
CID 90741938

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one?
The IUPAC name of 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one (CID 130154873) is 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one.
What is the SMILES notation for 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one?
The canonical SMILES for 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one is NC(N1CCCCCC1=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one?
The InChIKey is HQMDOHHLSBMKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl3N2O/c9-8(10,11)7(12)13-5-3-1-2-4-6(13)14/h7H,1-5,12H2.
What are the key properties of 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one?
1-(1-amino-2,2,2-trichloroethyl)azepan-2-one has a molecular weight of 259.56 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2,2,2-trichloroethyl)azepan-2-one is sourced from PubChem (CID 130154873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).