4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole

C9H11F3N2O — CID 91436804

IUPAC4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole
SMILESCC(OC(F)(F)F)=C(C)n1cnc(C)c1
InChIInChI=1S/C9H11F3N2O/c1-6-4-14(5-13-6)7(2)8(3)15-9(10,11)12/h4-5H,1-3H3
InChIKeyODQWQBHDXDKCON-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.94
Rot. Bonds2

About 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole

4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole (PubChem CID 91436804) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole.

Molecular Properties

Compound Name4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole
PubChem CID91436804
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole
SMILESCC(OC(F)(F)F)=C(C)n1cnc(C)c1
InChIInChI=1S/C9H11F3N2O/c1-6-4-14(5-13-6)7(2)8(3)15-9(10,11)12/h4-5H,1-3H3
InChIKeyODQWQBHDXDKCON-UHFFFAOYSA-N
XLogP2.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole?
The IUPAC name of 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole (CID 91436804) is 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole.
What is the SMILES notation for 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole?
The canonical SMILES for 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole is CC(OC(F)(F)F)=C(C)n1cnc(C)c1.
What is the InChIKey of 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole?
The InChIKey is ODQWQBHDXDKCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6-4-14(5-13-6)7(2)8(3)15-9(10,11)12/h4-5H,1-3H3.
What are the key properties of 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole?
4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole has a molecular weight of 220.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(trifluoromethoxy)but-2-en-2-yl]imidazole is sourced from PubChem (CID 91436804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).