4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide

C11H12F3N3O4 — CID 82991923

IUPAC4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)6-21-4-3-16-8-5-7(10(15)18)1-2-9(8)17(19)20/h1-2,5,16H,3-4,6H2,(H2,15,18)
InChIKeyFIWFIBGMMLPIPB-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.68
Rot. Bonds7

About 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide

4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide (PubChem CID 82991923) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide.

Molecular Properties

Compound Name4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
PubChem CID82991923
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)6-21-4-3-16-8-5-7(10(15)18)1-2-9(8)17(19)20/h1-2,5,16H,3-4,6H2,(H2,15,18)
InChIKeyFIWFIBGMMLPIPB-UHFFFAOYSA-N
XLogP1.68
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60971159
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
CID 178135326
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
The IUPAC name of 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide (CID 82991923) is 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide.
What is the SMILES notation for 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
The canonical SMILES for 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide is NC(=O)c1ccc([N+](=O)[O-])c(NCCOCC(F)(F)F)c1.
What is the InChIKey of 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
The InChIKey is FIWFIBGMMLPIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)6-21-4-3-16-8-5-7(10(15)18)1-2-9(8)17(19)20/h1-2,5,16H,3-4,6H2,(H2,15,18).
What are the key properties of 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide has a molecular weight of 307.23 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide is sourced from PubChem (CID 82991923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).