4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole

C15H13F3N2O — CID 141320557

IUPAC4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole
SMILESC#Cc1nc(C)n(-c2ccc(OC(F)(F)F)c(C)c2)c1C
InChIInChI=1S/C15H13F3N2O/c1-5-13-10(3)20(11(4)19-13)12-6-7-14(9(2)8-12)21-15(16,17)18/h1,6-8H,2-4H3
InChIKeyQACUVRVFUKDVOG-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.68
Rot. Bonds2

About 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole

4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole (PubChem CID 141320557) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole.

Molecular Properties

Compound Name4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole
PubChem CID141320557
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole
SMILESC#Cc1nc(C)n(-c2ccc(OC(F)(F)F)c(C)c2)c1C
InChIInChI=1S/C15H13F3N2O/c1-5-13-10(3)20(11(4)19-13)12-6-7-14(9(2)8-12)21-15(16,17)18/h1,6-8H,2-4H3
InChIKeyQACUVRVFUKDVOG-UHFFFAOYSA-N
XLogP3.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-[2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazol-4-yl]ethynyl]pyridine
CID 11509685
4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one
CID 87183626
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345637
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid
CID 171806382
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
CID 171806361
6-methyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
CID 153325694
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
CID 171806459
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
2,6-difluoro-3-methyl-5-(trifluoromethoxy)pyridine
CID 130094266

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole?
The IUPAC name of 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole (CID 141320557) is 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole.
What is the SMILES notation for 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole?
The canonical SMILES for 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole is C#Cc1nc(C)n(-c2ccc(OC(F)(F)F)c(C)c2)c1C.
What is the InChIKey of 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole?
The InChIKey is QACUVRVFUKDVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c1-5-13-10(3)20(11(4)19-13)12-6-7-14(9(2)8-12)21-15(16,17)18/h1,6-8H,2-4H3.
What are the key properties of 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole?
4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole has a molecular weight of 294.28 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,5-dimethyl-1-[3-methyl-4-(trifluoromethoxy)phenyl]imidazole is sourced from PubChem (CID 141320557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).