ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate

C15H13F6NO3 — CID 123777006

IUPACethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate
SMILES[H]/N=C(/Cc1cccc(C(F)(F)F)c1)C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C15H13F6NO3/c1-2-25-13(24)11(12(23)15(19,20)21)10(22)7-8-4-3-5-9(6-8)14(16,17)18/h3-6,11,22H,2,7H2,1H3/b22-10-
InChIKeyVGQWGNDUYWYAAD-YVNNLAQVSA-N
MW369.26 g/mol
LogP3.58
Rot. Bonds6

About ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate

ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate (PubChem CID 123777006) has the molecular formula C15H13F6NO3 and a molecular weight of 369.26 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate
PubChem CID123777006
Molecular FormulaC15H13F6NO3
Molecular Weight369.26 g/mol
Exact Mass369.08
IUPAC Nameethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate
SMILES[H]/N=C(/Cc1cccc(C(F)(F)F)c1)C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C15H13F6NO3/c1-2-25-13(24)11(12(23)15(19,20)21)10(22)7-8-4-3-5-9(6-8)14(16,17)18/h3-6,11,22H,2,7H2,1H3/b22-10-
InChIKeyVGQWGNDUYWYAAD-YVNNLAQVSA-N
XLogP3.58
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate with MolForge

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Related Compounds

diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
CID 68613329
ethyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]-(1,1,1-trifluoropropan-2-yl)amino]acetate
CID 14856859
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate
CID 110191512
N-(1-amino-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119524236
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate (CID 123777006) is ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate is [H]/N=C(/Cc1cccc(C(F)(F)F)c1)C(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate?
The InChIKey is VGQWGNDUYWYAAD-YVNNLAQVSA-N. The full InChI is InChI=1S/C15H13F6NO3/c1-2-25-13(24)11(12(23)15(19,20)21)10(22)7-8-4-3-5-9(6-8)14(16,17)18/h3-6,11,22H,2,7H2,1H3/b22-10-.
What are the key properties of ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate?
ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate has a molecular weight of 369.26 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate is sourced from PubChem (CID 123777006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).