5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide

C13H18FN3O3 — CID 62161318

IUPAC5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-3-5-8(4-2)16-13(18)9-6-11(15)10(14)7-12(9)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyCXVVYKSWIJAPAS-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.62
Rot. Bonds6

About 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide

5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide (PubChem CID 62161318) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
PubChem CID62161318
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-3-5-8(4-2)16-13(18)9-6-11(15)10(14)7-12(9)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyCXVVYKSWIJAPAS-UHFFFAOYSA-N
XLogP2.62
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
CID 62152144
5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
5-amino-2,4-difluoro-N-hexan-3-ylbenzamide
CID 62092925
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
4,5-difluoro-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115902025
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
3-amino-2,5-difluoro-N-hexan-3-ylbenzamide
CID 107120973
4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
CID 110839097
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
5-amino-2-bromo-4-fluoro-N-pentan-3-ylbenzamide
CID 55118098
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide?
The IUPAC name of 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide (CID 62161318) is 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide.
What is the SMILES notation for 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide?
The canonical SMILES for 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide is CCCC(CC)NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide?
The InChIKey is CXVVYKSWIJAPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-3-5-8(4-2)16-13(18)9-6-11(15)10(14)7-12(9)17(19)20/h6-8H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide?
5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide has a molecular weight of 283.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide is sourced from PubChem (CID 62161318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).