5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline

C13H17BrFN3O2 — CID 116737259

IUPAC5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
SMILESCC(CNc1cc(Br)c(F)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C13H17BrFN3O2/c1-9(17-4-2-3-5-17)8-16-12-6-10(14)11(15)7-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3
InChIKeyZEAOUXOWUGPLKD-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.39
Rot. Bonds5

About 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline

5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline (PubChem CID 116737259) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
PubChem CID116737259
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
SMILESCC(CNc1cc(Br)c(F)cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C13H17BrFN3O2/c1-9(17-4-2-3-5-17)8-16-12-6-10(14)11(15)7-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3
InChIKeyZEAOUXOWUGPLKD-UHFFFAOYSA-N
XLogP3.39
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.39
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

2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
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
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-bromo-N-(2-ethylhexyl)-4-fluoro-2-nitroaniline
CID 107816498
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline (CID 116737259) is 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline is CC(CNc1cc(Br)c(F)cc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is ZEAOUXOWUGPLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-9(17-4-2-3-5-17)8-16-12-6-10(14)11(15)7-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline?
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 346.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 116737259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).