1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole

C12H7F3N2O — CID 118195086

IUPAC1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole
SMILESFC(F)(F)Oc1cccc(C#Cn2ccnc2)c1
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)18-11-3-1-2-10(8-11)4-6-17-7-5-16-9-17/h1-3,5,7-9H
InChIKeyQZRMPARCXWLKHA-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.64
Rot. Bonds1

About 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole

1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole (PubChem CID 118195086) has the molecular formula C12H7F3N2O and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole
PubChem CID118195086
Molecular FormulaC12H7F3N2O
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole
SMILESFC(F)(F)Oc1cccc(C#Cn2ccnc2)c1
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)18-11-3-1-2-10(8-11)4-6-17-7-5-16-9-17/h1-3,5,7-9H
InChIKeyQZRMPARCXWLKHA-UHFFFAOYSA-N
XLogP2.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.64
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

1-[2-(2-Methylphenoxy)ethyl]imidazole
CID 868346
1-[3-(4-methylphenoxy)propyl]-1H-imidazole
CID 2841348
1-[2-(3-methylphenoxy)ethyl]-1H-imidazole
CID 868364
1-[2-(3,5-dimethylphenoxy)ethyl]-1H-imidazole
CID 868468
1-[3-(3-methylphenoxy)propyl]-1H-imidazole
CID 2841257
1-[5-(3-Methylphenoxy)pentyl]imidazole
CID 3787293
1-Ethynyl-2-[2-(4-methoxyphenyl)ethynyl]imidazole
CID 24767785
1-[2-(2,5-dimethylphenoxy)ethyl]-1H-imidazole
CID 867224
1-[3-(3,5-dimethylphenoxy)propyl]-1H-imidazole
CID 3810014
2-[(3-Methoxyphenyl)methylsulfanyl]-1-methylimidazole
CID 4177586
3-(2-Imidazol-1-yl-ethoxy)-benzonitrile
CID 13569183
1-[3-(3,4-dimethylphenoxy)propyl]-1H-imidazole
CID 2843780

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole?
The IUPAC name of 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole (CID 118195086) is 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole.
What is the SMILES notation for 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole?
The canonical SMILES for 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole is FC(F)(F)Oc1cccc(C#Cn2ccnc2)c1.
What is the InChIKey of 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole?
The InChIKey is QZRMPARCXWLKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O/c13-12(14,15)18-11-3-1-2-10(8-11)4-6-17-7-5-16-9-17/h1-3,5,7-9H.
What are the key properties of 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole?
1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole has a molecular weight of 252.20 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethoxy)phenyl]ethynyl]imidazole is sourced from PubChem (CID 118195086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).