(2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid

C8H11F3N2O3 — CID 138702977

IUPAC(2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
SMILESCC(/C=C(\N)C(=O)O)=C(/N)OCC(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-4(2-5(12)7(14)15)6(13)16-3-8(9,10)11/h2H,3,12-13H2,1H3,(H,14,15)/b5-2-,6-4+
InChIKeyAOANJWZPYLLXRI-HKEQSYRLSA-N
MW240.18 g/mol
LogP0.68
Rot. Bonds4

About (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid

(2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid (PubChem CID 138702977) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
PubChem CID138702977
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name(2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
SMILESCC(/C=C(\N)C(=O)O)=C(/N)OCC(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-4(2-5(12)7(14)15)6(13)16-3-8(9,10)11/h2H,3,12-13H2,1H3,(H,14,15)/b5-2-,6-4+
InChIKeyAOANJWZPYLLXRI-HKEQSYRLSA-N
XLogP0.68
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid (CID 138702977) is (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid is CC(/C=C(\N)C(=O)O)=C(/N)OCC(F)(F)F.
What is the InChIKey of (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
The InChIKey is AOANJWZPYLLXRI-HKEQSYRLSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-4(2-5(12)7(14)15)6(13)16-3-8(9,10)11/h2H,3,12-13H2,1H3,(H,14,15)/b5-2-,6-4+.
What are the key properties of (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
(2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid has a molecular weight of 240.18 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid is sourced from PubChem (CID 138702977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).