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

C15H13F4N3O3 — CID 11199164

IUPACethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C=N\Nc1cc(OC)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C15H13F4N3O3/c1-3-25-14(23)5-10(15(17,18)19)8-21-22-12-6-13(24-2)9(7-20)4-11(12)16/h4-6,8,22H,3H2,1-2H3/b10-5+,21-8+
InChIKeyJGJJCVDNQJHRMR-KGQIKMFISA-N
MW359.28 g/mol
LogP3.16
Rot. Bonds6

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

ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 11199164) has the molecular formula C15H13F4N3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
PubChem CID11199164
Molecular FormulaC15H13F4N3O3
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC Nameethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C=N\Nc1cc(OC)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C15H13F4N3O3/c1-3-25-14(23)5-10(15(17,18)19)8-21-22-12-6-13(24-2)9(7-20)4-11(12)16/h4-6,8,22H,3H2,1-2H3/b10-5+,21-8+
InChIKeyJGJJCVDNQJHRMR-KGQIKMFISA-N
XLogP3.16
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.16
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 ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate (CID 11199164) is ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\C=N\Nc1cc(OC)c(C#N)cc1F)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is JGJJCVDNQJHRMR-KGQIKMFISA-N. The full InChI is InChI=1S/C15H13F4N3O3/c1-3-25-14(23)5-10(15(17,18)19)8-21-22-12-6-13(24-2)9(7-20)4-11(12)16/h4-6,8,22H,3H2,1-2H3/b10-5+,21-8+.
What are the key properties of ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate has a molecular weight of 359.28 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 11199164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).