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

C10H8BrFN4O2 — CID 66111461

IUPAC4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ncc[nH]1
InChIInChI=1S/C10H8BrFN4O2/c11-6-3-9(16(17)18)8(4-7(6)12)15-5-10-13-1-2-14-10/h1-4,15H,5H2,(H,13,14)
InChIKeyJDSIERZRQBKNKT-UHFFFAOYSA-N
MW315.10 g/mol
LogP2.83
Rot. Bonds4

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

4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline (PubChem CID 66111461) has the molecular formula C10H8BrFN4O2 and a molecular weight of 315.10 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
PubChem CID66111461
Molecular FormulaC10H8BrFN4O2
Molecular Weight315.10 g/mol
Exact Mass313.98
IUPAC Name4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ncc[nH]1
InChIInChI=1S/C10H8BrFN4O2/c11-6-3-9(16(17)18)8(4-7(6)12)15-5-10-13-1-2-14-10/h1-4,15H,5H2,(H,13,14)
InChIKeyJDSIERZRQBKNKT-UHFFFAOYSA-N
XLogP2.83
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 52.83
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

4-bromo-5-fluoro-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
CID 66112517
N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
CID 54976268
3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 64530894
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
CID 114449288
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
2-(4-bromo-5-fluoro-2-nitroanilino)-N-ethylacetamide
CID 66112618
3-bromo-2-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
CID 171673482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
The IUPAC name of 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline (CID 66111461) is 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCc1ncc[nH]1.
What is the InChIKey of 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
The InChIKey is JDSIERZRQBKNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O2/c11-6-3-9(16(17)18)8(4-7(6)12)15-5-10-13-1-2-14-10/h1-4,15H,5H2,(H,13,14).
What are the key properties of 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline?
4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline has a molecular weight of 315.10 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 66111461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).