4-fluoro-N-hexan-3-yl-3-nitrobenzamide

C13H17FN2O3 — CID 55031524

IUPAC4-fluoro-N-hexan-3-yl-3-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O3/c1-3-5-10(4-2)15-13(17)9-6-7-11(14)12(8-9)16(18)19/h6-8,10H,3-5H2,1-2H3,(H,15,17)
InChIKeyIZPXBJJDGHTMPF-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.04
Rot. Bonds6

About 4-fluoro-N-hexan-3-yl-3-nitrobenzamide

4-fluoro-N-hexan-3-yl-3-nitrobenzamide (PubChem CID 55031524) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-fluoro-N-hexan-3-yl-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-hexan-3-yl-3-nitrobenzamide
PubChem CID55031524
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-fluoro-N-hexan-3-yl-3-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O3/c1-3-5-10(4-2)15-13(17)9-6-7-11(14)12(8-9)16(18)19/h6-8,10H,3-5H2,1-2H3,(H,15,17)
InChIKeyIZPXBJJDGHTMPF-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
CID 62680324
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885
3-(ethylamino)-N-hexan-3-yl-4-nitrobenzamide
CID 62680325
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
4-fluoro-N-hexan-3-yl-3-(trifluoromethyl)benzamide
CID 62045877
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
CID 62161318

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-hexan-3-yl-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-hexan-3-yl-3-nitrobenzamide (CID 55031524) is 4-fluoro-N-hexan-3-yl-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-hexan-3-yl-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-hexan-3-yl-3-nitrobenzamide is CCCC(CC)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-hexan-3-yl-3-nitrobenzamide?
The InChIKey is IZPXBJJDGHTMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-5-10(4-2)15-13(17)9-6-7-11(14)12(8-9)16(18)19/h6-8,10H,3-5H2,1-2H3,(H,15,17).
What are the key properties of 4-fluoro-N-hexan-3-yl-3-nitrobenzamide?
4-fluoro-N-hexan-3-yl-3-nitrobenzamide has a molecular weight of 268.29 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-hexan-3-yl-3-nitrobenzamide is sourced from PubChem (CID 55031524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).