5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide

C16H16FN3O3 — CID 36937734

IUPAC5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1ccc(F)cc1C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-11-6-7-12(17)10-13(11)16(21)19-9-8-18-14-4-2-3-5-15(14)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyWVFDDWAFVXHITK-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.88
Rot. Bonds6

About 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide

5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 36937734) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID36937734
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1ccc(F)cc1C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-11-6-7-12(17)10-13(11)16(21)19-9-8-18-14-4-2-3-5-15(14)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyWVFDDWAFVXHITK-UHFFFAOYSA-N
XLogP2.88
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 55489558
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
5-methyl-N-[2-(2-nitroanilino)ethyl]-1,2-oxazole-3-carboxamide
CID 9278708
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 26420522
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide (CID 36937734) is 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide is Cc1ccc(F)cc1C(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is WVFDDWAFVXHITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-11-6-7-12(17)10-13(11)16(21)19-9-8-18-14-4-2-3-5-15(14)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide?
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 317.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 36937734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).