5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline

C11H10BrFN4O2 — CID 116737020

IUPAC5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCn1ccnc1
InChIInChI=1S/C11H10BrFN4O2/c12-8-5-10(11(17(18)19)6-9(8)13)15-2-4-16-3-1-14-7-16/h1,3,5-7,15H,2,4H2
InChIKeyHLFBCLMDFWNYSB-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.81
Rot. Bonds5

About 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline

5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline (PubChem CID 116737020) has the molecular formula C11H10BrFN4O2 and a molecular weight of 329.13 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
PubChem CID116737020
Molecular FormulaC11H10BrFN4O2
Molecular Weight329.13 g/mol
Exact Mass328.00
IUPAC Name5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCn1ccnc1
InChIInChI=1S/C11H10BrFN4O2/c12-8-5-10(11(17(18)19)6-9(8)13)15-2-4-16-3-1-14-7-16/h1,3,5-7,15H,2,4H2
InChIKeyHLFBCLMDFWNYSB-UHFFFAOYSA-N
XLogP2.81
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 116737014
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
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
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
CID 106338797
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline (CID 116737020) is 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline is O=[N+]([O-])c1cc(F)c(Br)cc1NCCn1ccnc1.
What is the InChIKey of 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline?
The InChIKey is HLFBCLMDFWNYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O2/c12-8-5-10(11(17(18)19)6-9(8)13)15-2-4-16-3-1-14-7-16/h1,3,5-7,15H,2,4H2.
What are the key properties of 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline?
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline has a molecular weight of 329.13 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline is sourced from PubChem (CID 116737020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).