2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone

C8H8BrFN2O — CID 171025263

IUPAC2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
SMILESNc1ccc(F)c(C(=O)CBr)c1N
InChIInChI=1S/C8H8BrFN2O/c9-3-6(13)7-4(10)1-2-5(11)8(7)12/h1-2H,3,11-12H2
InChIKeyWXEJJEXWCVVDAH-UHFFFAOYSA-N
MW247.07 g/mol
LogP1.57
Rot. Bonds2

About 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone

2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone (PubChem CID 171025263) has the molecular formula C8H8BrFN2O and a molecular weight of 247.07 g/mol. Its IUPAC name is 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
PubChem CID171025263
Molecular FormulaC8H8BrFN2O
Molecular Weight247.07 g/mol
Exact Mass245.98
IUPAC Name2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
SMILESNc1ccc(F)c(C(=O)CBr)c1N
InChIInChI=1S/C8H8BrFN2O/c9-3-6(13)7-4(10)1-2-5(11)8(7)12/h1-2H,3,11-12H2
InChIKeyWXEJJEXWCVVDAH-UHFFFAOYSA-N
XLogP1.57
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2,3-diamino-6-fluorophenyl)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

1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
CID 171013874
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
2-bromo-1-(2-bromo-6-fluoro-3-hydroxyphenyl)ethanone
CID 130981592
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
CID 171016538
2-bromo-1-(2-bromo-3-chloro-6-fluorophenyl)ethanone
CID 122235406
1-(3-amino-2,6-difluorophenyl)-2-chloroethanone
CID 171017114
3-amino-6-fluorophthalic acid
CID 142417413
1-(3-amino-2-bromo-6-chlorophenyl)-2-bromoethanone
CID 171012372

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone?
The IUPAC name of 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone (CID 171025263) is 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone is Nc1ccc(F)c(C(=O)CBr)c1N.
What is the InChIKey of 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone?
The InChIKey is WXEJJEXWCVVDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2O/c9-3-6(13)7-4(10)1-2-5(11)8(7)12/h1-2H,3,11-12H2.
What are the key properties of 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone?
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone has a molecular weight of 247.07 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone is sourced from PubChem (CID 171025263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).