4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide

C14H9BrFIN2O3 — CID 14458994

IUPAC4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(I)cc1F)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFIN2O3/c15-9-2-4-11(13(5-9)19(21)22)14(20)18-7-8-1-3-10(17)6-12(8)16/h1-6H,7H2,(H,18,20)
InChIKeyWKOITHNBFAYKLW-UHFFFAOYSA-N
MW479.04 g/mol
LogP4.03
Rot. Bonds4

About 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide

4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide (PubChem CID 14458994) has the molecular formula C14H9BrFIN2O3 and a molecular weight of 479.04 g/mol. Its IUPAC name is 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide
PubChem CID14458994
Molecular FormulaC14H9BrFIN2O3
Molecular Weight479.04 g/mol
Exact Mass477.88
IUPAC Name4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(I)cc1F)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFIN2O3/c15-9-2-4-11(13(5-9)19(21)22)14(20)18-7-8-1-3-10(17)6-12(8)16/h1-6H,7H2,(H,18,20)
InChIKeyWKOITHNBFAYKLW-UHFFFAOYSA-N
XLogP4.03
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(2,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 62045941
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
CID 120948188
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55595272
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
4-iodo-2-nitro-N-propylbenzamide
CID 103517400
2,5-dibromo-N-[(2,4-difluorophenyl)methyl]benzamide
CID 114372185
4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
CID 111859448
N-(4-bromo-2-fluorophenyl)-2,4-dinitrobenzamide
CID 3306901
4-bromo-N-(3-hydroxy-4-methylpentyl)-2-nitrobenzamide
CID 111859455
N-[(5-bromo-2-fluorophenyl)methyl]-2-iodobenzamide
CID 46592497
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-2-fluorobenzamide
CID 63359561
4-bromo-2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359737

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide (CID 14458994) is 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide is O=C(NCc1ccc(I)cc1F)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide?
The InChIKey is WKOITHNBFAYKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFIN2O3/c15-9-2-4-11(13(5-9)19(21)22)14(20)18-7-8-1-3-10(17)6-12(8)16/h1-6H,7H2,(H,18,20).
What are the key properties of 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide?
4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide has a molecular weight of 479.04 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 14458994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).