3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

C13H11BrFN3O2 — CID 80755297

IUPAC3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccc(F)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c1-16-11-3-2-4-12(13(11)18(19)20)17-10-6-5-8(15)7-9(10)14/h2-7,16-17H,1H3
InChIKeyOLNSPXVYYPFPIB-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.28
Rot. Bonds4

About 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80755297) has the molecular formula C13H11BrFN3O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80755297
Molecular FormulaC13H11BrFN3O2
Molecular Weight340.15 g/mol
Exact Mass339.00
IUPAC Name3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccc(F)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrFN3O2/c1-16-11-3-2-4-12(13(11)18(19)20)17-10-6-5-8(15)7-9(10)14/h2-7,16-17H,1H3
InChIKeyOLNSPXVYYPFPIB-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'}

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Related Compounds

3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80828041
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
N-(5-bromo-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906963
N-methyl-2,3-dinitroaniline
CID 12620251
2-bromo-4-fluoro-N-phenylaniline
CID 121009691
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 80755297) is 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(Nc2ccc(F)cc2Br)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is OLNSPXVYYPFPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2/c1-16-11-3-2-4-12(13(11)18(19)20)17-10-6-5-8(15)7-9(10)14/h2-7,16-17H,1H3.
What are the key properties of 3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-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-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80755297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).