2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole

C21H21F3N2 — CID 24739410

IUPAC2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole
SMILESCc1cccc(C(C)c2nccn2Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C21H21F3N2/c1-14-5-4-6-19(15(14)2)16(3)20-25-11-12-26(20)13-17-7-9-18(10-8-17)21(22,23)24/h4-12,16H,13H2,1-3H3
InChIKeyJJKXMQNCSXKGST-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.72
Rot. Bonds4

About 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole

2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole (PubChem CID 24739410) has the molecular formula C21H21F3N2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole
PubChem CID24739410
Molecular FormulaC21H21F3N2
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole
SMILESCc1cccc(C(C)c2nccn2Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C21H21F3N2/c1-14-5-4-6-19(15(14)2)16(3)20-25-11-12-26(20)13-17-7-9-18(10-8-17)21(22,23)24/h4-12,16H,13H2,1-3H3
InChIKeyJJKXMQNCSXKGST-UHFFFAOYSA-N
XLogP5.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole (CID 24739410) is 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole is Cc1cccc(C(C)c2nccn2Cc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole?
The InChIKey is JJKXMQNCSXKGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2/c1-14-5-4-6-19(15(14)2)16(3)20-25-11-12-26(20)13-17-7-9-18(10-8-17)21(22,23)24/h4-12,16H,13H2,1-3H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole?
2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole has a molecular weight of 358.41 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole is sourced from PubChem (CID 24739410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).