1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine

C12H17BrFN3O2 — CID 66111840

IUPAC1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,16(3)4)7-15-10-6-9(14)8(13)5-11(10)17(18)19/h5-6,15H,7H2,1-4H3
InChIKeyHZVBKMCGDWHRAY-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.25
Rot. Bonds5

About 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 66111840) has the molecular formula C12H17BrFN3O2 and a molecular weight of 334.19 g/mol. Its IUPAC name is 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID66111840
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Name1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,16(3)4)7-15-10-6-9(14)8(13)5-11(10)17(18)19/h5-6,15H,7H2,1-4H3
InChIKeyHZVBKMCGDWHRAY-UHFFFAOYSA-N
XLogP3.25
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
2-(4-bromo-5-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 66110858
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185
2-(4-bromo-5-fluoro-2-nitroanilino)-N-ethylacetamide
CID 66112618
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
CID 106338797
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 66111840) is 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is HZVBKMCGDWHRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2/c1-12(2,16(3)4)7-15-10-6-9(14)8(13)5-11(10)17(18)19/h5-6,15H,7H2,1-4H3.
What are the key properties of 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 334.19 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 66111840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).