1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole

C18H22ClF3N2OS — CID 46230948

IUPAC1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole
SMILESCCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C18H22ClF3N2OS/c1-5-25-15(12-6-8-13(19)9-7-12)16(26-17(2,3)4)24-10-14(23-11-24)18(20,21)22/h6-11,15-16H,5H2,1-4H3
InChIKeyLWSRFXJJZKEECJ-UHFFFAOYSA-N
MW406.90 g/mol
LogP6.36
Rot. Bonds6

About 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole

1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole (PubChem CID 46230948) has the molecular formula C18H22ClF3N2OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole
PubChem CID46230948
Molecular FormulaC18H22ClF3N2OS
Molecular Weight406.90 g/mol
Exact Mass406.11
IUPAC Name1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole
SMILESCCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C18H22ClF3N2OS/c1-5-25-15(12-6-8-13(19)9-7-12)16(26-17(2,3)4)24-10-14(23-11-24)18(20,21)22/h6-11,15-16H,5H2,1-4H3
InChIKeyLWSRFXJJZKEECJ-UHFFFAOYSA-N
XLogP6.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole?
The IUPAC name of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole (CID 46230948) is 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole?
The canonical SMILES for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole is CCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cnc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole?
The InChIKey is LWSRFXJJZKEECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2OS/c1-5-25-15(12-6-8-13(19)9-7-12)16(26-17(2,3)4)24-10-14(23-11-24)18(20,21)22/h6-11,15-16H,5H2,1-4H3.
What are the key properties of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole?
1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole has a molecular weight of 406.90 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 46230948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).