3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H11BrCl2F3NO — CID 87515532

IUPAC3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C17H11BrCl2F3NO/c1-9-6-10(2-4-12(9)18)15-8-16(25-24-15,17(21,22)23)11-3-5-13(19)14(20)7-11/h2-7H,8H2,1H3
InChIKeyWDJSIKISASZVNB-UHFFFAOYSA-N
MW453.09 g/mol
LogP6.65
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 87515532) has the molecular formula C17H11BrCl2F3NO and a molecular weight of 453.09 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID87515532
Molecular FormulaC17H11BrCl2F3NO
Molecular Weight453.09 g/mol
Exact Mass450.94
IUPAC Name3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Br
InChIInChI=1S/C17H11BrCl2F3NO/c1-9-6-10(2-4-12(9)18)15-8-16(25-24-15,17(21,22)23)11-3-5-13(19)14(20)7-11/h2-7H,8H2,1H3
InChIKeyWDJSIKISASZVNB-UHFFFAOYSA-N
XLogP6.65
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.09
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157376
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
CID 161091904
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
CID 67165909
[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468240
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
CID 144772473
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 67246928
5-(3,5-dichlorophenyl)-3-(3-methyl-4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 89216805
4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118219264
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 87515532) is 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1cc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is WDJSIKISASZVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2F3NO/c1-9-6-10(2-4-12(9)18)15-8-16(25-24-15,17(21,22)23)11-3-5-13(19)14(20)7-11/h2-7H,8H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 453.09 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 87515532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).