ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate

C12H11F3N2O5 — CID 43008403

IUPACethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)NCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11F3N2O5/c1-2-22-11(19)8-3-7(4-9(5-8)17(20)21)10(18)16-6-12(13,14)15/h3-5H,2,6H2,1H3,(H,16,18)
InChIKeyDTSFUYUHHKCFPH-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.06
Rot. Bonds5

About ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate

ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate (PubChem CID 43008403) has the molecular formula C12H11F3N2O5 and a molecular weight of 320.22 g/mol. Its IUPAC name is ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
PubChem CID43008403
Molecular FormulaC12H11F3N2O5
Molecular Weight320.22 g/mol
Exact Mass320.06
IUPAC Nameethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)NCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11F3N2O5/c1-2-22-11(19)8-3-7(4-9(5-8)17(20)21)10(18)16-6-12(13,14)15/h3-5H,2,6H2,1H3,(H,16,18)
InChIKeyDTSFUYUHHKCFPH-UHFFFAOYSA-N
XLogP2.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.06
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

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CID 46536445
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ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
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ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
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ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
CID 9022612
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 18290874
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
CID 24517769
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The IUPAC name of ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate (CID 43008403) is ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The canonical SMILES for ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate is CCOC(=O)c1cc(C(=O)NCC(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate?
The InChIKey is DTSFUYUHHKCFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O5/c1-2-22-11(19)8-3-7(4-9(5-8)17(20)21)10(18)16-6-12(13,14)15/h3-5H,2,6H2,1H3,(H,16,18).
What are the key properties of ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate?
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate has a molecular weight of 320.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate is sourced from PubChem (CID 43008403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).