(2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid

C8H8F3NO2 — CID 174299524

IUPAC(2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid
SMILES[H]/N=C/C(=C\C=C(/C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-5(7(13)14)2-3-6(4-12)8(9,10)11/h2-4,12H,1H3,(H,13,14)/b5-2+,6-3+,12-4+
InChIKeyOFRJYADXFVFXIF-CKSIIMNLSA-N
MW207.15 g/mol
LogP2.16
Rot. Bonds3

About (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid

(2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid (PubChem CID 174299524) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid
PubChem CID174299524
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name(2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid
SMILES[H]/N=C/C(=C\C=C(/C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-5(7(13)14)2-3-6(4-12)8(9,10)11/h2-4,12H,1H3,(H,13,14)/b5-2+,6-3+,12-4+
InChIKeyOFRJYADXFVFXIF-CKSIIMNLSA-N
XLogP2.16
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid (CID 174299524) is (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid is [H]/N=C/C(=C\C=C(/C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid?
The InChIKey is OFRJYADXFVFXIF-CKSIIMNLSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-5(7(13)14)2-3-6(4-12)8(9,10)11/h2-4,12H,1H3,(H,13,14)/b5-2+,6-3+,12-4+.
What are the key properties of (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid?
(2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid has a molecular weight of 207.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 174299524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).