ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate

C13H13F3N2O6 — CID 19578777

IUPACethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O6/c1-2-24-11(20)12(21,13(14,15)16)7-10(19)17-8-3-5-9(6-4-8)18(22)23/h3-6,21H,2,7H2,1H3,(H,17,19)
InChIKeyDPFBHYGWXUEDPC-UHFFFAOYSA-N
MW350.25 g/mol
LogP1.78
Rot. Bonds6

About ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate

ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 19578777) has the molecular formula C13H13F3N2O6 and a molecular weight of 350.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID19578777
Molecular FormulaC13H13F3N2O6
Molecular Weight350.25 g/mol
Exact Mass350.07
IUPAC Nameethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C13H13F3N2O6/c1-2-24-11(20)12(21,13(14,15)16)7-10(19)17-8-3-5-9(6-4-8)18(22)23/h3-6,21H,2,7H2,1H3,(H,17,19)
InChIKeyDPFBHYGWXUEDPC-UHFFFAOYSA-N
XLogP1.78
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 7405872
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578934
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate
CID 44551267
methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 5235209
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate (CID 19578777) is ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)C(O)(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is DPFBHYGWXUEDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O6/c1-2-24-11(20)12(21,13(14,15)16)7-10(19)17-8-3-5-9(6-4-8)18(22)23/h3-6,21H,2,7H2,1H3,(H,17,19).
What are the key properties of ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 350.25 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 19578777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).