4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole

C11H11F3N2O — CID 91306652

IUPAC4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole
SMILESC=CC(OC(F)(F)F)=C(C=C)n1cnc(C)c1
InChIInChI=1S/C11H11F3N2O/c1-4-9(16-6-8(3)15-7-16)10(5-2)17-11(12,13)14/h4-7H,1-2H2,3H3
InChIKeyJJZFDDXCXDJVOM-UHFFFAOYSA-N
MW244.22 g/mol
LogP3.27
Rot. Bonds4

About 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole

4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole (PubChem CID 91306652) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole.

Molecular Properties

Compound Name4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole
PubChem CID91306652
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole
SMILESC=CC(OC(F)(F)F)=C(C=C)n1cnc(C)c1
InChIInChI=1S/C11H11F3N2O/c1-4-9(16-6-8(3)15-7-16)10(5-2)17-11(12,13)14/h4-7H,1-2H2,3H3
InChIKeyJJZFDDXCXDJVOM-UHFFFAOYSA-N
XLogP3.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-(4-Methylimidazol-1-yl)-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carbonitrile
CID 69107043
4-Methyl-1-[1-(trifluoromethoxy)prop-1-en-2-yl]imidazole
CID 91194357
4-Methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole
CID 91436804
1-methyl-2-[(E)-prop-1-enyl]-4-(trifluoromethyl)imidazole
CID 121329221
1-Buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole
CID 123349772
1-Buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethyl)imidazole
CID 124020728
ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole
CID 143818471
2-Ethenyl-1-prop-1-en-2-yl-4-(trifluoromethyl)imidazole
CID 153553553
1-ethyl-2-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole
CID 154953429
(2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol
CID 163446409
(3E,5Z)-6-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-5-methoxyhepta-1,3,5-trien-3-amine
CID 169988407
1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole
CID 171623898

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole?
The IUPAC name of 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole (CID 91306652) is 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole.
What is the SMILES notation for 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole?
The canonical SMILES for 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole is C=CC(OC(F)(F)F)=C(C=C)n1cnc(C)c1.
What is the InChIKey of 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole?
The InChIKey is JJZFDDXCXDJVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-4-9(16-6-8(3)15-7-16)10(5-2)17-11(12,13)14/h4-7H,1-2H2,3H3.
What are the key properties of 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole?
4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole has a molecular weight of 244.22 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(trifluoromethoxy)hexa-1,3,5-trien-3-yl]imidazole is sourced from PubChem (CID 91306652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).