2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole

C21H20F4N2 — CID 66773098

IUPAC2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole
SMILESCc1cccc([C@H](C)c2nccn2Cc2cc(F)ccc2C(F)(F)F)c1C
InChIInChI=1S/C21H20F4N2/c1-13-5-4-6-18(14(13)2)15(3)20-26-9-10-27(20)12-16-11-17(22)7-8-19(16)21(23,24)25/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyOJSKJZLKOODOEA-HNNXBMFYSA-N
MW376.40 g/mol
LogP5.86
Rot. Bonds4

About 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole (PubChem CID 66773098) has the molecular formula C21H20F4N2 and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole
PubChem CID66773098
Molecular FormulaC21H20F4N2
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole
SMILESCc1cccc([C@H](C)c2nccn2Cc2cc(F)ccc2C(F)(F)F)c1C
InChIInChI=1S/C21H20F4N2/c1-13-5-4-6-18(14(13)2)15(3)20-26-9-10-27(20)12-16-11-17(22)7-8-19(16)21(23,24)25/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyOJSKJZLKOODOEA-HNNXBMFYSA-N
XLogP5.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole?
The IUPAC name of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole (CID 66773098) is 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole.
What is the SMILES notation for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole?
The canonical SMILES for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole is Cc1cccc([C@H](C)c2nccn2Cc2cc(F)ccc2C(F)(F)F)c1C.
What is the InChIKey of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole?
The InChIKey is OJSKJZLKOODOEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F4N2/c1-13-5-4-6-18(14(13)2)15(3)20-26-9-10-27(20)12-16-11-17(22)7-8-19(16)21(23,24)25/h4-11,15H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole?
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole has a molecular weight of 376.40 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole is sourced from PubChem (CID 66773098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).