5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole

C17H12Cl2F3NO2 — CID 58497918

IUPAC5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)O2)cc1C
InChIInChI=1S/C17H12Cl2F3NO2/c1-9-3-4-11(5-10(9)2)15-23-25-16(24-15,17(20,21)22)12-6-13(18)8-14(19)7-12/h3-8H,1-2H3
InChIKeyLMITUGWNHPLOKB-UHFFFAOYSA-N
MW390.19 g/mol
LogP5.73
Rot. Bonds2

About 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole

5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole (PubChem CID 58497918) has the molecular formula C17H12Cl2F3NO2 and a molecular weight of 390.19 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole
PubChem CID58497918
Molecular FormulaC17H12Cl2F3NO2
Molecular Weight390.19 g/mol
Exact Mass389.02
IUPAC Name5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)O2)cc1C
InChIInChI=1S/C17H12Cl2F3NO2/c1-9-3-4-11(5-10(9)2)15-23-25-16(24-15,17(20,21)22)12-6-13(18)8-14(19)7-12/h3-8H,1-2H3
InChIKeyLMITUGWNHPLOKB-UHFFFAOYSA-N
XLogP5.73
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.19
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenyl)-5-methyl-3-(4-methylphenyl)-1,4,2-dioxazole
CID 46193628
3-(2-Chlorophenyl)-5-(3-chlorophenyl)-5-ethyl-1,4,2-dioxazole
CID 25268218
3-(3-Chlorophenyl)-5-(4-ethylphenyl)-1,4,2-dioxazole
CID 25268222
3,5-Bis(3-chlorophenyl)-5-ethyl-1,4,2-dioxazole
CID 25268223
3-(3-Chlorophenyl)-5-(4-chlorophenyl)-5-methyl-1,4,2-dioxazole
CID 25268945
5-(3-Chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-1,4,2-dioxazole
CID 25269297
3-(4-Acetoxymethyl-3-fluorophenyl)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159825
5-(3,5-dichlorophenyl)-3-(1,3-dihydro-2-benzofuran-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200123
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-imine
CID 58200151
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine
CID 58200184
2-Cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl acetate
CID 58200191
5-(3,5-Dichlorophenyl) 3-(4-methylphenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole
CID 58223543

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole (CID 58497918) is 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole is Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)O2)cc1C.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
The InChIKey is LMITUGWNHPLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO2/c1-9-3-4-11(5-10(9)2)15-23-25-16(24-15,17(20,21)22)12-6-13(18)8-14(19)7-12/h3-8H,1-2H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole?
5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole has a molecular weight of 390.19 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-1,4,2-dioxazole is sourced from PubChem (CID 58497918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).