5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole

C18H11BrClF6NO — CID 91262077

IUPAC5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C18H11BrClF6NO/c1-9-2-3-10(4-14(9)20)15-8-16(28-27-15,18(24,25)26)11-5-12(17(21,22)23)7-13(19)6-11/h2-8,27H,1H3
InChIKeyIMCIHVDKXLYQCJ-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.76
Rot. Bonds2

About 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole

5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 91262077) has the molecular formula C18H11BrClF6NO and a molecular weight of 486.64 g/mol. Its IUPAC name is 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID91262077
Molecular FormulaC18H11BrClF6NO
Molecular Weight486.64 g/mol
Exact Mass484.96
IUPAC Name5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C18H11BrClF6NO/c1-9-2-3-10(4-14(9)20)15-8-16(28-27-15,18(24,25)26)11-5-12(17(21,22)23)7-13(19)6-11/h2-8,27H,1H3
InChIKeyIMCIHVDKXLYQCJ-UHFFFAOYSA-N
XLogP6.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]-2-methylsulfonylpropanamide
CID 91295652
5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91546984
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
CID 90694416
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methanamine
CID 123869524
5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 90940837
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-N',2-dimethylbenzenecarboximidamide
CID 91422167
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
CID 123861772
4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
CID 90866235
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-5-methylaniline
CID 91073617
3-(5-bromo-4-methylthiophen-2-yl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 123556138
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 91262077) is 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is Cc1ccc(C2=CC(c3cc(Br)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl.
What is the InChIKey of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is IMCIHVDKXLYQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF6NO/c1-9-2-3-10(4-14(9)20)15-8-16(28-27-15,18(24,25)26)11-5-12(17(21,22)23)7-13(19)6-11/h2-8,27H,1H3.
What are the key properties of 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 486.64 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 91262077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).