2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide

C16H16FN3O3 — CID 133271443

IUPAC2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
SMILESCc1cc(NCCNC(=O)c2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-11-10-12(6-7-15(11)20(22)23)18-8-9-19-16(21)13-4-2-3-5-14(13)17/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyWCABBMZYSORKNT-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.88
Rot. Bonds6

About 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide

2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide (PubChem CID 133271443) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
PubChem CID133271443
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
SMILESCc1cc(NCCNC(=O)c2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O3/c1-11-10-12(6-7-15(11)20(22)23)18-8-9-19-16(21)13-4-2-3-5-14(13)17/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyWCABBMZYSORKNT-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

2,3-difluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 62660947
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
4-methyl-N-[2-(3-methylsulfonyl-4-nitroanilino)ethyl]benzamide
CID 133401706
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
2-bromo-6-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 115920885
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
N-(3-chloro-4-nitrophenyl)-2-fluorobenzamide
CID 18542951
4-amino-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 107794431

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide (CID 133271443) is 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide is Cc1cc(NCCNC(=O)c2ccccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide?
The InChIKey is WCABBMZYSORKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-11-10-12(6-7-15(11)20(22)23)18-8-9-19-16(21)13-4-2-3-5-14(13)17/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide?
2-fluoro-N-[2-(3-methyl-4-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 2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 133271443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).