ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate

C15H15F4NO3 — CID 137211296

IUPACethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate
SMILESCCOC(=O)C(/C=N/Cc1ccccc1)=C(/O)C(F)(F)C(F)F
InChIInChI=1S/C15H15F4NO3/c1-2-23-13(22)11(12(21)15(18,19)14(16)17)9-20-8-10-6-4-3-5-7-10/h3-7,9,14,21H,2,8H2,1H3/b12-11+,20-9+
InChIKeyRRJKXYKQLVYHTQ-XCUCPWLCSA-N
MW333.28 g/mol
LogP3.53
Rot. Bonds7

About ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate

ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate (PubChem CID 137211296) has the molecular formula C15H15F4NO3 and a molecular weight of 333.28 g/mol. Its IUPAC name is ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate
PubChem CID137211296
Molecular FormulaC15H15F4NO3
Molecular Weight333.28 g/mol
Exact Mass333.10
IUPAC Nameethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate
SMILESCCOC(=O)C(/C=N/Cc1ccccc1)=C(/O)C(F)(F)C(F)F
InChIInChI=1S/C15H15F4NO3/c1-2-23-13(22)11(12(21)15(18,19)14(16)17)9-20-8-10-6-4-3-5-7-10/h3-7,9,14,21H,2,8H2,1H3/b12-11+,20-9+
InChIKeyRRJKXYKQLVYHTQ-XCUCPWLCSA-N
XLogP3.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-3-hydroxy-2-[(E)-[hydroxy(phenyl)methyl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 153532275
ethyl (E)-4,4,4-trifluoro-2-(methyliminomethyl)-3-phenylbut-2-enoate
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propan-2-yl (E)-4-benzyliminobut-2-enoate
CID 102531201
dimethyl (3E)-2-benzylimino-3-(2,2,2-trifluoro-1-hydroxyethylidene)butanedioate
CID 135465956
Ethyl 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate
CID 135496673
ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate
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Ethyl 4,4-difluoro-2-(4-meth-ylphenylaminomethylidene)-3-oxobutanoate
CID 137211374
(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
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ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate
CID 135493326
Ethyl 2-acetyl-3-(benzylamino)acrylate
CID 135498572

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate?
The IUPAC name of ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate (CID 137211296) is ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate.
What is the SMILES notation for ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate?
The canonical SMILES for ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate is CCOC(=O)C(/C=N/Cc1ccccc1)=C(/O)C(F)(F)C(F)F.
What is the InChIKey of ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate?
The InChIKey is RRJKXYKQLVYHTQ-XCUCPWLCSA-N. The full InChI is InChI=1S/C15H15F4NO3/c1-2-23-13(22)11(12(21)15(18,19)14(16)17)9-20-8-10-6-4-3-5-7-10/h3-7,9,14,21H,2,8H2,1H3/b12-11+,20-9+.
What are the key properties of ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate?
ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate has a molecular weight of 333.28 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(benzyliminomethyl)-4,4,5,5-tetrafluoro-3-hydroxypent-2-enoate is sourced from PubChem (CID 137211296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).