2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide

C13H14F3N3O4 — CID 110316989

IUPAC2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
SMILESO=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])c(F)c(F)c1F
InChIInChI=1S/C13H14F3N3O4/c14-10-8(7-9(19(21)22)11(15)12(10)16)13(20)17-1-2-18-3-5-23-6-4-18/h7H,1-6H2,(H,17,20)
InChIKeyWXPIJCLZOSIMRN-UHFFFAOYSA-N
MW333.27 g/mol
LogP1.07
Rot. Bonds5

About 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide

2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide (PubChem CID 110316989) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
PubChem CID110316989
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
SMILESO=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])c(F)c(F)c1F
InChIInChI=1S/C13H14F3N3O4/c14-10-8(7-9(19(21)22)11(15)12(10)16)13(20)17-1-2-18-3-5-23-6-4-18/h7H,1-6H2,(H,17,20)
InChIKeyWXPIJCLZOSIMRN-UHFFFAOYSA-N
XLogP1.07
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
2-amino-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 55138823
5-amino-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43510748
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
3-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 103706316
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
The IUPAC name of 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide (CID 110316989) is 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
The canonical SMILES for 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide is O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])c(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
The InChIKey is WXPIJCLZOSIMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c14-10-8(7-9(19(21)22)11(15)12(10)16)13(20)17-1-2-18-3-5-23-6-4-18/h7H,1-6H2,(H,17,20).
What are the key properties of 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide has a molecular weight of 333.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide is sourced from PubChem (CID 110316989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).