4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene

C8H9F3O — CID 123436173

IUPAC4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=CC(=CC(=C)C(F)(F)F)OC
InChIInChI=1S/C8H9F3O/c1-4-7(12-3)5-6(2)8(9,10)11/h4-5H,1-2H2,3H3
InChIKeyYZAYPOLZPRIAPZ-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.82
Rot. Bonds3

About 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene

4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene (PubChem CID 123436173) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene
PubChem CID123436173
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=CC(=CC(=C)C(F)(F)F)OC
InChIInChI=1S/C8H9F3O/c1-4-7(12-3)5-6(2)8(9,10)11/h4-5H,1-2H2,3H3
InChIKeyYZAYPOLZPRIAPZ-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene (CID 123436173) is 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene is C=CC(=CC(=C)C(F)(F)F)OC.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene?
The InChIKey is YZAYPOLZPRIAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-4-7(12-3)5-6(2)8(9,10)11/h4-5H,1-2H2,3H3.
What are the key properties of 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene?
4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene has a molecular weight of 178.15 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)hexa-1,3,5-triene is sourced from PubChem (CID 123436173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).