1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone

C15H20BrFN2O — CID 103238791

IUPAC1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
SMILESCc1cc(F)c(Br)cc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C15H20BrFN2O/c1-11-8-13(17)12(16)9-14(11)18-10-15(20)19-6-4-2-3-5-7-19/h8-9,18H,2-7,10H2,1H3
InChIKeyIDTUYTQMZYHIDQ-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.71
Rot. Bonds3

About 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone

1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone (PubChem CID 103238791) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
PubChem CID103238791
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
SMILESCc1cc(F)c(Br)cc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C15H20BrFN2O/c1-11-8-13(17)12(16)9-14(11)18-10-15(20)19-6-4-2-3-5-7-19/h8-9,18H,2-7,10H2,1H3
InChIKeyIDTUYTQMZYHIDQ-UHFFFAOYSA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone 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-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
CID 103585764
2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113405855
N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-carboxamide
CID 103274750
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone (CID 103238791) is 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone is Cc1cc(F)c(Br)cc1NCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone?
The InChIKey is IDTUYTQMZYHIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-11-8-13(17)12(16)9-14(11)18-10-15(20)19-6-4-2-3-5-7-19/h8-9,18H,2-7,10H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone?
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone has a molecular weight of 343.24 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone is sourced from PubChem (CID 103238791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).