2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole

C21H21F3N2O — CID 66771388

IUPAC2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole
SMILESCc1cccc([C@H](C)c2nccn2Cc2ccccc2OC(F)(F)F)c1C
InChIInChI=1S/C21H21F3N2O/c1-14-7-6-9-18(15(14)2)16(3)20-25-11-12-26(20)13-17-8-4-5-10-19(17)27-21(22,23)24/h4-12,16H,13H2,1-3H3/t16-/m0/s1
InChIKeyFHTBEMQEOYMWCD-INIZCTEOSA-N
MW374.41 g/mol
LogP5.60
Rot. Bonds5

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

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole (PubChem CID 66771388) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole.

Molecular Properties

Compound Name2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole
PubChem CID66771388
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole
SMILESCc1cccc([C@H](C)c2nccn2Cc2ccccc2OC(F)(F)F)c1C
InChIInChI=1S/C21H21F3N2O/c1-14-7-6-9-18(15(14)2)16(3)20-25-11-12-26(20)13-17-8-4-5-10-19(17)27-21(22,23)24/h4-12,16H,13H2,1-3H3/t16-/m0/s1
InChIKeyFHTBEMQEOYMWCD-INIZCTEOSA-N
XLogP5.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole?
The IUPAC name of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole (CID 66771388) is 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole.
What is the SMILES notation for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole?
The canonical SMILES for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole is Cc1cccc([C@H](C)c2nccn2Cc2ccccc2OC(F)(F)F)c1C.
What is the InChIKey of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole?
The InChIKey is FHTBEMQEOYMWCD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-14-7-6-9-18(15(14)2)16(3)20-25-11-12-26(20)13-17-8-4-5-10-19(17)27-21(22,23)24/h4-12,16H,13H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole?
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole has a molecular weight of 374.41 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole is sourced from PubChem (CID 66771388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).