[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate

C14H13F4N3O3 — CID 154613484

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate
SMILESC/N=C(N)/C(C(=O)OCC(=O)c1c(F)cccc1F)=C(\N)C(F)F
InChIInChI=1S/C14H13F4N3O3/c1-21-13(20)10(11(19)12(17)18)14(23)24-5-8(22)9-6(15)3-2-4-7(9)16/h2-4,12H,5,19H2,1H3,(H2,20,21)/b11-10+
InChIKeyCUQXKUJHUGTQQT-ZHACJKMWSA-N
MW347.27 g/mol
LogP1.16
Rot. Bonds6

About [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate

[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate (PubChem CID 154613484) has the molecular formula C14H13F4N3O3 and a molecular weight of 347.27 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate
PubChem CID154613484
Molecular FormulaC14H13F4N3O3
Molecular Weight347.27 g/mol
Exact Mass347.09
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate
SMILESC/N=C(N)/C(C(=O)OCC(=O)c1c(F)cccc1F)=C(\N)C(F)F
InChIInChI=1S/C14H13F4N3O3/c1-21-13(20)10(11(19)12(17)18)14(23)24-5-8(22)9-6(15)3-2-4-7(9)16/h2-4,12H,5,19H2,1H3,(H2,20,21)/b11-10+
InChIKeyCUQXKUJHUGTQQT-ZHACJKMWSA-N
XLogP1.16
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate (CID 154613484) is [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate is C/N=C(N)/C(C(=O)OCC(=O)c1c(F)cccc1F)=C(\N)C(F)F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate?
The InChIKey is CUQXKUJHUGTQQT-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H13F4N3O3/c1-21-13(20)10(11(19)12(17)18)14(23)24-5-8(22)9-6(15)3-2-4-7(9)16/h2-4,12H,5,19H2,1H3,(H2,20,21)/b11-10+.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate?
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate has a molecular weight of 347.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate is sourced from PubChem (CID 154613484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).