3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide

C11H14FN3O3 — CID 81471141

IUPAC3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
SMILESCNCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14FN3O3/c1-13-3-2-4-14-11(16)8-5-9(12)7-10(6-8)15(17)18/h5-7,13H,2-4H2,1H3,(H,14,16)
InChIKeyJIAGGZQLUPHRKN-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.07
Rot. Bonds6

About 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide

3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide (PubChem CID 81471141) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
PubChem CID81471141
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
SMILESCNCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14FN3O3/c1-13-3-2-4-14-11(16)8-5-9(12)7-10(6-8)15(17)18/h5-7,13H,2-4H2,1H3,(H,14,16)
InChIKeyJIAGGZQLUPHRKN-UHFFFAOYSA-N
XLogP1.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.07
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

3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3,5-difluoro-N-[3-(methylamino)propyl]benzamide
CID 43600831
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
3-fluoro-5-nitro-N-(3-sulfamoylpropyl)benzamide
CID 78953205
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
CID 106386884
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-dodecyl-3,5-dinitrobenzamide
CID 3416063

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide (CID 81471141) is 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide is CNCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide?
The InChIKey is JIAGGZQLUPHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-13-3-2-4-14-11(16)8-5-9(12)7-10(6-8)15(17)18/h5-7,13H,2-4H2,1H3,(H,14,16).
What are the key properties of 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide?
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide has a molecular weight of 255.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide is sourced from PubChem (CID 81471141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).