N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine

C11H15BrFN3O2 — CID 116739492

IUPACN-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrFN3O2/c1-7(2)14-3-4-15-10-5-8(12)9(13)6-11(10)16(17)18/h5-7,14-15H,3-4H2,1-2H3
InChIKeyVSIXPORKUDFGCG-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.91
Rot. Bonds6

About N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine

N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 116739492) has the molecular formula C11H15BrFN3O2 and a molecular weight of 320.16 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID116739492
Molecular FormulaC11H15BrFN3O2
Molecular Weight320.16 g/mol
Exact Mass319.03
IUPAC NameN-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrFN3O2/c1-7(2)14-3-4-15-10-5-8(12)9(13)6-11(10)16(17)18/h5-7,14-15H,3-4H2,1-2H3
InChIKeyVSIXPORKUDFGCG-UHFFFAOYSA-N
XLogP2.91
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
CID 106338797
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine (CID 116739492) is N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine is CC(C)NCCNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is VSIXPORKUDFGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O2/c1-7(2)14-3-4-15-10-5-8(12)9(13)6-11(10)16(17)18/h5-7,14-15H,3-4H2,1-2H3.
What are the key properties of N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine?
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 320.16 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 116739492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).