1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole

C21H20ClF3N2S — CID 22762946

IUPAC1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole
SMILESCC(CCc1ccc(C(F)(F)F)cc1)(Cn1ccnc1)Sc1ccccc1Cl
InChIInChI=1S/C21H20ClF3N2S/c1-20(14-27-13-12-26-15-27,28-19-5-3-2-4-18(19)22)11-10-16-6-8-17(9-7-16)21(23,24)25/h2-9,12-13,15H,10-11,14H2,1H3
InChIKeyCJKPJGPQDGUDIR-UHFFFAOYSA-N
MW424.92 g/mol
LogP6.74
Rot. Bonds7

About 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole

1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole (PubChem CID 22762946) has the molecular formula C21H20ClF3N2S and a molecular weight of 424.92 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole
PubChem CID22762946
Molecular FormulaC21H20ClF3N2S
Molecular Weight424.92 g/mol
Exact Mass424.10
IUPAC Name1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole
SMILESCC(CCc1ccc(C(F)(F)F)cc1)(Cn1ccnc1)Sc1ccccc1Cl
InChIInChI=1S/C21H20ClF3N2S/c1-20(14-27-13-12-26-15-27,28-19-5-3-2-4-18(19)22)11-10-16-6-8-17(9-7-16)21(23,24)25/h2-9,12-13,15H,10-11,14H2,1H3
InChIKeyCJKPJGPQDGUDIR-UHFFFAOYSA-N
XLogP6.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.92
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole?
The IUPAC name of 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole (CID 22762946) is 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole.
What is the SMILES notation for 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole?
The canonical SMILES for 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole is CC(CCc1ccc(C(F)(F)F)cc1)(Cn1ccnc1)Sc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole?
The InChIKey is CJKPJGPQDGUDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2S/c1-20(14-27-13-12-26-15-27,28-19-5-3-2-4-18(19)22)11-10-16-6-8-17(9-7-16)21(23,24)25/h2-9,12-13,15H,10-11,14H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole?
1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole has a molecular weight of 424.92 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)sulfanyl-2-methyl-4-[4-(trifluoromethyl)phenyl]butyl]imidazole is sourced from PubChem (CID 22762946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).