ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate

C12H13F3N2O5 — CID 178135326

IUPACethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NCCOC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O5/c1-2-21-11(18)8-3-4-10(17(19)20)9(7-8)16-5-6-22-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyFQTMFJABZJPPQT-UHFFFAOYSA-N
MW322.24 g/mol
LogP2.72
Rot. Bonds7

About ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate

ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate (PubChem CID 178135326) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
PubChem CID178135326
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Nameethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NCCOC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O5/c1-2-21-11(18)8-3-4-10(17(19)20)9(7-8)16-5-6-22-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyFQTMFJABZJPPQT-UHFFFAOYSA-N
XLogP2.72
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
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4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
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ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate
CID 18315524
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate?
The IUPAC name of ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate (CID 178135326) is ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate?
The canonical SMILES for ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(NCCOC(F)(F)F)c1.
What is the InChIKey of ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate?
The InChIKey is FQTMFJABZJPPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-2-21-11(18)8-3-4-10(17(19)20)9(7-8)16-5-6-22-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate?
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate has a molecular weight of 322.24 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate is sourced from PubChem (CID 178135326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).