2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide

C13H16FN3O4 — CID 79078973

IUPAC2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide
SMILESCN1CCOC(CNC(=O)c2cc([N+](=O)[O-])ccc2F)C1
InChIInChI=1S/C13H16FN3O4/c1-16-4-5-21-10(8-16)7-15-13(18)11-6-9(17(19)20)2-3-12(11)14/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyPDFSPHNQLYPEOG-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.79
Rot. Bonds4

About 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide

2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide (PubChem CID 79078973) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide
PubChem CID79078973
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide
SMILESCN1CCOC(CNC(=O)c2cc([N+](=O)[O-])ccc2F)C1
InChIInChI=1S/C13H16FN3O4/c1-16-4-5-21-10(8-16)7-15-13(18)11-6-9(17(19)20)2-3-12(11)14/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyPDFSPHNQLYPEOG-UHFFFAOYSA-N
XLogP0.79
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094449
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-3-nitrobenzamide
CID 103800166
2-fluoro-3-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 80712225
4-amino-3-fluoro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 79078520
4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-3-sulfanylbenzamide
CID 107031927
4-chloro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094780
2-chloro-6-fluoro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094194
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699
6-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-1H-indole-3-carboxamide
CID 154780869
4-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094811

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide (CID 79078973) is 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide is CN1CCOC(CNC(=O)c2cc([N+](=O)[O-])ccc2F)C1.
What is the InChIKey of 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide?
The InChIKey is PDFSPHNQLYPEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-16-4-5-21-10(8-16)7-15-13(18)11-6-9(17(19)20)2-3-12(11)14/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,18).
What are the key properties of 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide?
2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide has a molecular weight of 297.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 79078973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).