dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate

C15H14F3NO5 — CID 135465956

IUPACdimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate
SMILESCOC(=O)C(=N\Cc1ccccc1)/C(C(=O)OC)=C(\O)C(F)(F)F
InChIInChI=1S/C15H14F3NO5/c1-23-13(21)10(12(20)15(16,17)18)11(14(22)24-2)19-8-9-6-4-3-5-7-9/h3-7,20H,8H2,1-2H3/b12-10+,19-11-
InChIKeyCSLLVZRIKRFYEX-PSMKESGGSA-N
MW345.27 g/mol
LogP2.35
Rot. Bonds5

About dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate

dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate (PubChem CID 135465956) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate
PubChem CID135465956
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Namedimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate
SMILESCOC(=O)C(=N\Cc1ccccc1)/C(C(=O)OC)=C(\O)C(F)(F)F
InChIInChI=1S/C15H14F3NO5/c1-23-13(21)10(12(20)15(16,17)18)11(14(22)24-2)19-8-9-6-4-3-5-7-9/h3-7,20H,8H2,1-2H3/b12-10+,19-11-
InChIKeyCSLLVZRIKRFYEX-PSMKESGGSA-N
XLogP2.35
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate?
The IUPAC name of dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate (CID 135465956) is dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate.
What is the SMILES notation for dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate?
The canonical SMILES for dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate is COC(=O)C(=N\Cc1ccccc1)/C(C(=O)OC)=C(\O)C(F)(F)F.
What is the InChIKey of dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate?
The InChIKey is CSLLVZRIKRFYEX-PSMKESGGSA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-23-13(21)10(12(20)15(16,17)18)11(14(22)24-2)19-8-9-6-4-3-5-7-9/h3-7,20H,8H2,1-2H3/b12-10+,19-11-.
What are the key properties of dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate?
dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate has a molecular weight of 345.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate is sourced from PubChem (CID 135465956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).