3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C13H11BrFN3O2 — CID 107604650

IUPAC3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2c(F)cccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrFN3O2/c1-16-8-5-9(7-10(6-8)18(19)20)17-13-11(14)3-2-4-12(13)15/h2-7,16-17H,1H3
InChIKeyALYZHHCJOQALIW-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.28
Rot. Bonds4

About 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 107604650) has the molecular formula C13H11BrFN3O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID107604650
Molecular FormulaC13H11BrFN3O2
Molecular Weight340.15 g/mol
Exact Mass339.00
IUPAC Name3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2c(F)cccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrFN3O2/c1-16-8-5-9(7-10(6-8)18(19)20)17-13-11(14)3-2-4-12(13)15/h2-7,16-17H,1H3
InChIKeyALYZHHCJOQALIW-UHFFFAOYSA-N
XLogP4.28
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine 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

3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 102855574
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
3-[3-(methylamino)-5-nitroanilino]benzonitrile
CID 80761439
3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80776834
2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
CID 107600924
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80759918
3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80783644

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 107604650) is 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(Nc2c(F)cccc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is ALYZHHCJOQALIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2/c1-16-8-5-9(7-10(6-8)18(19)20)17-13-11(14)3-2-4-12(13)15/h2-7,16-17H,1H3.
What are the key properties of 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 340.15 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 107604650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).