1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene

C11H13F3O — CID 91219396

IUPAC1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C(C)COC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3O/c1-8(2)7-15-10-5-3-9(4-6-10)11(12,13)14/h3,5H,1,4,6-7H2,2H3
InChIKeyYOCBRSWPMZMLQQ-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.75
Rot. Bonds3

About 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene

1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 91219396) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID91219396
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C(C)COC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3O/c1-8(2)7-15-10-5-3-9(4-6-10)11(12,13)14/h3,5H,1,4,6-7H2,2H3
InChIKeyYOCBRSWPMZMLQQ-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 91219396) is 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene is C=C(C)COC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is YOCBRSWPMZMLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-8(2)7-15-10-5-3-9(4-6-10)11(12,13)14/h3,5H,1,4,6-7H2,2H3.
What are the key properties of 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 218.22 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoxy)-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 91219396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).