N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide

C16H16FN3O3 — CID 16962362

IUPACN-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
SMILESCc1ccc(F)cc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-11-6-7-12(17)10-14(11)19-16(21)8-9-18-13-4-2-3-5-15(13)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyJGUCFPQBTFOSQF-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.48
Rot. Bonds6

About N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide

N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide (PubChem CID 16962362) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
PubChem CID16962362
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC NameN-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
SMILESCc1ccc(F)cc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-11-6-7-12(17)10-14(11)19-16(21)8-9-18-13-4-2-3-5-15(13)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyJGUCFPQBTFOSQF-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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

N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
N-(2-methyl-6-propan-2-ylphenyl)-3-(2-nitroanilino)propanamide
CID 16962812
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide
CID 55518112
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide (CID 16962362) is N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide is Cc1ccc(F)cc1NC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide?
The InChIKey is JGUCFPQBTFOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-11-6-7-12(17)10-14(11)19-16(21)8-9-18-13-4-2-3-5-15(13)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide?
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide has a molecular weight of 317.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).