5-fluoro-N-hexyl-2-nitrobenzamide

C13H17FN2O3 — CID 61041520

IUPAC5-fluoro-N-hexyl-2-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3/c1-2-3-4-5-8-15-13(17)11-9-10(14)6-7-12(11)16(18)19/h6-7,9H,2-5,8H2,1H3,(H,15,17)
InChIKeyNCHUZPLJTUBNTK-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.04
Rot. Bonds7

About 5-fluoro-N-hexyl-2-nitrobenzamide

5-fluoro-N-hexyl-2-nitrobenzamide (PubChem CID 61041520) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-fluoro-N-hexyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-hexyl-2-nitrobenzamide
PubChem CID61041520
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name5-fluoro-N-hexyl-2-nitrobenzamide
SMILESCCCCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O3/c1-2-3-4-5-8-15-13(17)11-9-10(14)6-7-12(11)16(18)19/h6-7,9H,2-5,8H2,1H3,(H,15,17)
InChIKeyNCHUZPLJTUBNTK-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
5-fluoro-2-nitro-N-pent-4-ynylbenzamide
CID 113245104
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
2,5-difluoro-N-undecylbenzamide
CID 91717430
4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
CID 132819477
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
5-fluoro-2-nitro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61041542

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-hexyl-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-hexyl-2-nitrobenzamide (CID 61041520) is 5-fluoro-N-hexyl-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-hexyl-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-hexyl-2-nitrobenzamide is CCCCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-hexyl-2-nitrobenzamide?
The InChIKey is NCHUZPLJTUBNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-3-4-5-8-15-13(17)11-9-10(14)6-7-12(11)16(18)19/h6-7,9H,2-5,8H2,1H3,(H,15,17).
What are the key properties of 5-fluoro-N-hexyl-2-nitrobenzamide?
5-fluoro-N-hexyl-2-nitrobenzamide has a molecular weight of 268.29 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-hexyl-2-nitrobenzamide is sourced from PubChem (CID 61041520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).