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

C12H9BrFN3O2 — CID 80787648

IUPAC3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine
SMILESNc1cccc(Nc2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrFN3O2/c13-7-4-5-8(14)11(6-7)16-10-3-1-2-9(15)12(10)17(18)19/h1-6,16H,15H2
InChIKeyGWSZGWUOHMDEHN-UHFFFAOYSA-N
MW326.13 g/mol
LogP3.82
Rot. Bonds3

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

3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80787648) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80787648
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine
SMILESNc1cccc(Nc2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrFN3O2/c13-7-4-5-8(14)11(6-7)16-10-3-1-2-9(15)12(10)17(18)19/h1-6,16H,15H2
InChIKeyGWSZGWUOHMDEHN-UHFFFAOYSA-N
XLogP3.82
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906963
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80850965
4-bromo-2-N-(5-bromo-2-fluorophenyl)benzene-1,2-diamine
CID 65343677
2-N-(5-bromo-2-fluorophenyl)-3-fluorobenzene-1,2-diamine
CID 112740455
2-amino-3-(5-bromo-2-fluoroanilino)benzoic acid
CID 113332604
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80762804
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine (CID 80787648) is 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine is Nc1cccc(Nc2cc(Br)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is GWSZGWUOHMDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c13-7-4-5-8(14)11(6-7)16-10-3-1-2-9(15)12(10)17(18)19/h1-6,16H,15H2.
What are the key properties of 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine?
3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 326.13 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80787648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).