2-methoxy-4-(trifluoromethyl)hexa-2,4-diene

C8H11F3O — CID 123181980

IUPAC2-methoxy-4-(trifluoromethyl)hexa-2,4-diene
SMILESCC=C(C=C(C)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-7(8(9,10)11)5-6(2)12-3/h4-5H,1-3H3
InChIKeyRBWNTQVMYAIYMR-UHFFFAOYSA-N
MW180.17 g/mol
LogP3.05
Rot. Bonds2

About 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene

2-methoxy-4-(trifluoromethyl)hexa-2,4-diene (PubChem CID 123181980) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene.

Molecular Properties

Compound Name2-methoxy-4-(trifluoromethyl)hexa-2,4-diene
PubChem CID123181980
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name2-methoxy-4-(trifluoromethyl)hexa-2,4-diene
SMILESCC=C(C=C(C)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-7(8(9,10)11)5-6(2)12-3/h4-5H,1-3H3
InChIKeyRBWNTQVMYAIYMR-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 53.05
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'}

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Related Compounds

1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
(2Z)-1,1,1-trifluoro-2-methoxy-5-methylhexa-2,4-diene
CID 20564399
1-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
1,1,1-Trifluoro-2-methoxy-5-methylhexa-2,4-diene
CID 54443002
1-Methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70262540
(3Z)-3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
CID 88565170
1-Methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89192273
(2Z,4E)-3-methyl-4-(trifluoromethoxy)hexa-2,4-diene
CID 89672815
8-(Fluoromethoxy)-2,4-dimethyldeca-2,5,7-triene
CID 90998043
2-Methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
CID 91122464
(3Z)-5,5,5-trifluoro-4-methoxy-2-(trifluoromethyl)penta-1,3-diene
CID 117746329

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene?
The IUPAC name of 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene (CID 123181980) is 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene.
What is the SMILES notation for 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene?
The canonical SMILES for 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene is CC=C(C=C(C)OC)C(F)(F)F.
What is the InChIKey of 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene?
The InChIKey is RBWNTQVMYAIYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-4-7(8(9,10)11)5-6(2)12-3/h4-5H,1-3H3.
What are the key properties of 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene?
2-methoxy-4-(trifluoromethyl)hexa-2,4-diene has a molecular weight of 180.17 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(trifluoromethyl)hexa-2,4-diene is sourced from PubChem (CID 123181980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).