diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate

C18H22F3NO6 — CID 173374380

IUPACdiethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate
SMILESCCOC(=O)C/C(=N\Cc1ccccc1)C(C(=O)OCC)=C(O)C(F)(F)F.O
InChIInChI=1S/C18H20F3NO5.H2O/c1-3-26-14(23)10-13(22-11-12-8-6-5-7-9-12)15(17(25)27-4-2)16(24)18(19,20)21;/h5-9,24H,3-4,10-11H2,1-2H3;1H2/b16-15?,22-13+;
InChIKeyYITBBCXWUGFBGL-FBCCSBDMSA-N
MW405.37 g/mol
LogP2.69
Rot. Bonds8

About diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate

diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate (PubChem CID 173374380) has the molecular formula C18H22F3NO6 and a molecular weight of 405.37 g/mol. Its IUPAC name is diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate.

Molecular Properties

Compound Namediethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate
PubChem CID173374380
Molecular FormulaC18H22F3NO6
Molecular Weight405.37 g/mol
Exact Mass405.14
IUPAC Namediethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate
SMILESCCOC(=O)C/C(=N\Cc1ccccc1)C(C(=O)OCC)=C(O)C(F)(F)F.O
InChIInChI=1S/C18H20F3NO5.H2O/c1-3-26-14(23)10-13(22-11-12-8-6-5-7-9-12)15(17(25)27-4-2)16(24)18(19,20)21;/h5-9,24H,3-4,10-11H2,1-2H3;1H2/b16-15?,22-13+;
InChIKeyYITBBCXWUGFBGL-FBCCSBDMSA-N
XLogP2.69
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.69
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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Related Compounds

ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
ethyl 2-benzylimino-2-hydrazinylacetate
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ethyl 2-phenylacetate;hydrate
CID 141257001
diethyl 2-(2-phenylsulfanylacetyl)iminobutanedioate
CID 163812661
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
ethyl 2-phenylacetate
CID 7590
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate
CID 178171667
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641

Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate?
The IUPAC name of diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate (CID 173374380) is diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate.
What is the SMILES notation for diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate?
The canonical SMILES for diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate is CCOC(=O)C/C(=N\Cc1ccccc1)C(C(=O)OCC)=C(O)C(F)(F)F.O.
What is the InChIKey of diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate?
The InChIKey is YITBBCXWUGFBGL-FBCCSBDMSA-N. The full InChI is InChI=1S/C18H20F3NO5.H2O/c1-3-26-14(23)10-13(22-11-12-8-6-5-7-9-12)15(17(25)27-4-2)16(24)18(19,20)21;/h5-9,24H,3-4,10-11H2,1-2H3;1H2/b16-15?,22-13+;.
What are the key properties of diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate?
diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate has a molecular weight of 405.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)pentanedioate;hydrate is sourced from PubChem (CID 173374380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).