N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide

C16H14BrFN2O3 — CID 55587717

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrFN2O3/c1-2-19(10-11-9-12(17)7-8-14(11)18)16(21)13-5-3-4-6-15(13)20(22)23/h3-9H,2,10H2,1H3
InChIKeyYRVAPTODUIFZJU-UHFFFAOYSA-N
MW381.20 g/mol
LogP4.16
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide (PubChem CID 55587717) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
PubChem CID55587717
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrFN2O3/c1-2-19(10-11-9-12(17)7-8-14(11)18)16(21)13-5-3-4-6-15(13)20(22)23/h3-9H,2,10H2,1H3
InChIKeyYRVAPTODUIFZJU-UHFFFAOYSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-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

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
CID 55587782
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide
CID 55593771
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide
CID 60506604
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-sulfamoylbenzamide
CID 55586408
N-ethyl-2-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 3286092
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-2-oxoquinoline-4-carboxamide
CID 55761321
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 112817434
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 120591123
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-6-oxo-1H-pyridazine-3-carboxamide
CID 86926377
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55595272

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide (CID 55587717) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide is CCN(Cc1cc(Br)ccc1F)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide?
The InChIKey is YRVAPTODUIFZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c1-2-19(10-11-9-12(17)7-8-14(11)18)16(21)13-5-3-4-6-15(13)20(22)23/h3-9H,2,10H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide has a molecular weight of 381.20 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide is sourced from PubChem (CID 55587717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).