(Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid

C8H8F3NO3 — CID 155571875

IUPAC(Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid
SMILESC/N=C(/C=C\C(=C\O)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c1-12-6(8(9,10)11)3-2-5(4-13)7(14)15/h2-4,13H,1H3,(H,14,15)/b3-2-,5-4-,12-6-
InChIKeyWQRUPKAARLBJHJ-SMEWWJLRSA-N
MW223.15 g/mol
LogP1.70
Rot. Bonds3

About (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid

(Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid (PubChem CID 155571875) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid.

Molecular Properties

Compound Name(Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid
PubChem CID155571875
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name(Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid
SMILESC/N=C(/C=C\C(=C\O)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c1-12-6(8(9,10)11)3-2-5(4-13)7(14)15/h2-4,13H,1H3,(H,14,15)/b3-2-,5-4-,12-6-
InChIKeyWQRUPKAARLBJHJ-SMEWWJLRSA-N
XLogP1.70
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid?
The IUPAC name of (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid (CID 155571875) is (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid.
What is the SMILES notation for (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid?
The canonical SMILES for (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid is C/N=C(/C=C\C(=C\O)C(=O)O)C(F)(F)F.
What is the InChIKey of (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid?
The InChIKey is WQRUPKAARLBJHJ-SMEWWJLRSA-N. The full InChI is InChI=1S/C8H8F3NO3/c1-12-6(8(9,10)11)3-2-5(4-13)7(14)15/h2-4,13H,1H3,(H,14,15)/b3-2-,5-4-,12-6-.
What are the key properties of (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid?
(Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid has a molecular weight of 223.15 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid is sourced from PubChem (CID 155571875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).