3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

C13H10BrF2N3O2 — CID 80828041

IUPAC3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2c(F)cc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H10BrF2N3O2/c1-17-10-3-2-4-11(13(10)19(20)21)18-12-8(15)5-7(14)6-9(12)16/h2-6,17-18H,1H3
InChIKeyAWVORWHSPHBXRO-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.42
Rot. Bonds4

About 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80828041) has the molecular formula C13H10BrF2N3O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80828041
Molecular FormulaC13H10BrF2N3O2
Molecular Weight358.14 g/mol
Exact Mass356.99
IUPAC Name3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2c(F)cc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H10BrF2N3O2/c1-17-10-3-2-4-11(13(10)19(20)21)18-12-8(15)5-7(14)6-9(12)16/h2-6,17-18H,1H3
InChIKeyAWVORWHSPHBXRO-UHFFFAOYSA-N
XLogP4.42
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.42
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
3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80755297
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
N-(5-bromo-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906963
3-(fluoromethyl)-N-methyl-2-nitroaniline
CID 122662489
N-methyl-2,3-dinitroaniline
CID 12620251
N-(2,6-dibromophenyl)-3-hydrazinyl-2-nitroaniline
CID 107604853
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 80828041) is 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(Nc2c(F)cc(Br)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is AWVORWHSPHBXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N3O2/c1-17-10-3-2-4-11(13(10)19(20)21)18-12-8(15)5-7(14)6-9(12)16/h2-6,17-18H,1H3.
What are the key properties of 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 358.14 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80828041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).