methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate

C14H11F4N3O3 — CID 15509934

IUPACmethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(\C=N\Nc1cc(OC)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C14H11F4N3O3/c1-23-12-5-11(10(15)3-8(12)6-19)21-20-7-9(14(16,17)18)4-13(22)24-2/h3-5,7,21H,1-2H3/b9-4+,20-7+
InChIKeyWPTCDGZODXLIQI-SZZDHYGDSA-N
MW345.25 g/mol
LogP2.77
Rot. Bonds5

About methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate

methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 15509934) has the molecular formula C14H11F4N3O3 and a molecular weight of 345.25 g/mol. Its IUPAC name is methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
PubChem CID15509934
Molecular FormulaC14H11F4N3O3
Molecular Weight345.25 g/mol
Exact Mass345.07
IUPAC Namemethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(\C=N\Nc1cc(OC)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C14H11F4N3O3/c1-23-12-5-11(10(15)3-8(12)6-19)21-20-7-9(14(16,17)18)4-13(22)24-2/h3-5,7,21H,1-2H3/b9-4+,20-7+
InChIKeyWPTCDGZODXLIQI-SZZDHYGDSA-N
XLogP2.77
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate (CID 15509934) is methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate is COC(=O)/C=C(\C=N\Nc1cc(OC)c(C#N)cc1F)C(F)(F)F.
What is the InChIKey of methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is WPTCDGZODXLIQI-SZZDHYGDSA-N. The full InChI is InChI=1S/C14H11F4N3O3/c1-23-12-5-11(10(15)3-8(12)6-19)21-20-7-9(14(16,17)18)4-13(22)24-2/h3-5,7,21H,1-2H3/b9-4+,20-7+.
What are the key properties of methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate has a molecular weight of 345.25 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 15509934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).