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

C15H13F4N3O3 — CID 85432498

IUPACethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)C=C(C=NNc1cc(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
InChIKeyJGJJCVDNQJHRMR-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.16
Rot. Bonds6

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

ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 85432498) has the molecular formula C15H13F4N3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
PubChem CID85432498
Molecular FormulaC15H13F4N3O3
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC Nameethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)C=C(C=NNc1cc(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
InChIKeyJGJJCVDNQJHRMR-UHFFFAOYSA-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 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate (CID 85432498) is ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate is CCOC(=O)C=C(C=NNc1cc(OC)c(C#N)cc1F)C(F)(F)F.
What is the InChIKey of ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is JGJJCVDNQJHRMR-UHFFFAOYSA-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.
What are the key properties of ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate?
ethyl 3-[[(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 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 85432498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).