ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate

C14H14F3NO4 — CID 67133787

IUPACethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1C(C)=O
InChIInChI=1S/C14H14F3NO4/c1-3-22-13(21)7-12(20)18-11-6-9(14(15,16)17)4-5-10(11)8(2)19/h4-6H,3,7H2,1-2H3,(H,18,20)
InChIKeyLBKJLJGYDWUBCG-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.80
Rot. Bonds5

About ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate

ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate (PubChem CID 67133787) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate
PubChem CID67133787
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Nameethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1C(C)=O
InChIInChI=1S/C14H14F3NO4/c1-3-22-13(21)7-12(20)18-11-6-9(14(15,16)17)4-5-10(11)8(2)19/h4-6H,3,7H2,1-2H3,(H,18,20)
InChIKeyLBKJLJGYDWUBCG-UHFFFAOYSA-N
XLogP2.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate
CID 10916983
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
N-(2-acetylphenyl)-2-[2-chloro-4-(trifluoromethyl)anilino]acetamide
CID 55444935
2-chloro-N-[2-ethoxy-5-(trifluoromethyl)phenyl]acetamide
CID 698335
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008654
ethyl 2-[2-(2-acetylanilino)-2-oxoethyl]sulfanylacetate
CID 8604583
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-yloxyacetamide
CID 112696057
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate (CID 67133787) is ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1C(C)=O.
What is the InChIKey of ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate?
The InChIKey is LBKJLJGYDWUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-3-22-13(21)7-12(20)18-11-6-9(14(15,16)17)4-5-10(11)8(2)19/h4-6H,3,7H2,1-2H3,(H,18,20).
What are the key properties of ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate?
ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate has a molecular weight of 317.26 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-acetyl-5-(trifluoromethyl)anilino]-3-oxopropanoate is sourced from PubChem (CID 67133787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).