N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide

C18H18BrFN2O5 — CID 55587782

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18BrFN2O5/c1-4-21(10-11-7-12(19)5-6-14(11)20)18(23)13-8-16(26-2)17(27-3)9-15(13)22(24)25/h5-9H,4,10H2,1-3H3
InChIKeyAJKWHQJOZCDQJV-UHFFFAOYSA-N
MW441.25 g/mol
LogP4.18
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 55587782) has the molecular formula C18H18BrFN2O5 and a molecular weight of 441.25 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
PubChem CID55587782
Molecular FormulaC18H18BrFN2O5
Molecular Weight441.25 g/mol
Exact Mass440.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18BrFN2O5/c1-4-21(10-11-7-12(19)5-6-14(11)20)18(23)13-8-16(26-2)17(27-3)9-15(13)22(24)25/h5-9H,4,10H2,1-3H3
InChIKeyAJKWHQJOZCDQJV-UHFFFAOYSA-N
XLogP4.18
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 54.18
H-Bond Donors ≤ 50
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

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
CID 55587717
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methyl-4-nitrothiophene-2-carboxamide
CID 55593771
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-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532466
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55594674
N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94799727
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide
CID 60506604
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide (CID 55587782) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide is CCN(Cc1cc(Br)ccc1F)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is AJKWHQJOZCDQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O5/c1-4-21(10-11-7-12(19)5-6-14(11)20)18(23)13-8-16(26-2)17(27-3)9-15(13)22(24)25/h5-9H,4,10H2,1-3H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 441.25 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55587782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).