1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole

C20H26ClF3N2OS — CID 21423841

IUPAC1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole
SMILESCCCCCCCSC(COc1ccc(Cl)c(C(F)(F)F)c1)Cn1ccnc1
InChIInChI=1S/C20H26ClF3N2OS/c1-2-3-4-5-6-11-28-17(13-26-10-9-25-15-26)14-27-16-7-8-19(21)18(12-16)20(22,23)24/h7-10,12,15,17H,2-6,11,13-14H2,1H3
InChIKeyUPXCDUNQZZOQGC-UHFFFAOYSA-N
MW434.96 g/mol
LogP6.71
Rot. Bonds12

About 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole

1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole (PubChem CID 21423841) has the molecular formula C20H26ClF3N2OS and a molecular weight of 434.96 g/mol. Its IUPAC name is 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole
PubChem CID21423841
Molecular FormulaC20H26ClF3N2OS
Molecular Weight434.96 g/mol
Exact Mass434.14
IUPAC Name1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole
SMILESCCCCCCCSC(COc1ccc(Cl)c(C(F)(F)F)c1)Cn1ccnc1
InChIInChI=1S/C20H26ClF3N2OS/c1-2-3-4-5-6-11-28-17(13-26-10-9-25-15-26)14-27-16-7-8-19(21)18(12-16)20(22,23)24/h7-10,12,15,17H,2-6,11,13-14H2,1H3
InChIKeyUPXCDUNQZZOQGC-UHFFFAOYSA-N
XLogP6.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole;oxalic acid
CID 21423942
1-[2-(4-ethoxyphenyl)-2-heptylsulfanylethyl]imidazole
CID 21402322
1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-(2-propylsulfanyldecyl)imidazole
CID 21397909
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-[(E)-2-heptylsulfanyl-4-phenylbut-3-enyl]imidazole
CID 21415391

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole?
The IUPAC name of 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole (CID 21423841) is 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole.
What is the SMILES notation for 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole?
The canonical SMILES for 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole is CCCCCCCSC(COc1ccc(Cl)c(C(F)(F)F)c1)Cn1ccnc1.
What is the InChIKey of 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole?
The InChIKey is UPXCDUNQZZOQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N2OS/c1-2-3-4-5-6-11-28-17(13-26-10-9-25-15-26)14-27-16-7-8-19(21)18(12-16)20(22,23)24/h7-10,12,15,17H,2-6,11,13-14H2,1H3.
What are the key properties of 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole?
1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole has a molecular weight of 434.96 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-2-heptylsulfanylpropyl]imidazole is sourced from PubChem (CID 21423841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).