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

C21H20ClF3N2S — CID 22762836

IUPAC1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole
SMILESCC(CCc1ccc(Cl)cc1)(Cn1ccnc1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2S/c1-20(14-27-13-12-26-15-27,11-10-16-2-6-18(22)7-3-16)28-19-8-4-17(5-9-19)21(23,24)25/h2-9,12-13,15H,10-11,14H2,1H3
InChIKeyJYVKEDQBXHLULS-UHFFFAOYSA-N
MW424.92 g/mol
LogP6.74
Rot. Bonds7

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

1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole (PubChem CID 22762836) has the molecular formula C21H20ClF3N2S and a molecular weight of 424.92 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole
PubChem CID22762836
Molecular FormulaC21H20ClF3N2S
Molecular Weight424.92 g/mol
Exact Mass424.10
IUPAC Name1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole
SMILESCC(CCc1ccc(Cl)cc1)(Cn1ccnc1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2S/c1-20(14-27-13-12-26-15-27,11-10-16-2-6-18(22)7-3-16)28-19-8-4-17(5-9-19)21(23,24)25/h2-9,12-13,15H,10-11,14H2,1H3
InChIKeyJYVKEDQBXHLULS-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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Related Compounds

Sulconazole
CID 5318
Butoconazole
CID 47472
Butoconazole Nitrate
CID 47471
1-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 6604421
(R)-butaconazole
CID 476416
1-(5-chlorothiophen-2-yl)-2-(1H-imidazol-1-yl)-3-phenylpropane
CID 44579029
1-[[2-(2-(4-Chlorophenyl)ethyl)-1,3-dithiolan-2-yl]methyl]imidazole hydrochloride
CID 11610203
(S)-butoconazole
CID 476417
1H-Imidazole, 1-(2-((2-((4-chlorophenyl)thio)ethyl)thio)-2-(2,4-dichlorophenyl)ethyl)-
CID 3054921
1-[1-[(5-Chloro-2-thienyl)methyl]-2-(4-phenylphenyl)ethyl]imidazole
CID 44579028
1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-ethyl]imidazole
CID 6476762
1-[(2S)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 6957645

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole (CID 22762836) is 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole is CC(CCc1ccc(Cl)cc1)(Cn1ccnc1)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole?
The InChIKey is JYVKEDQBXHLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2S/c1-20(14-27-13-12-26-15-27,11-10-16-2-6-18(22)7-3-16)28-19-8-4-17(5-9-19)21(23,24)25/h2-9,12-13,15H,10-11,14H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole?
1-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]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-[4-(4-chlorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutyl]imidazole is sourced from PubChem (CID 22762836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).