4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol

C16H8BrClF3NO3 — CID 163240747

IUPAC4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)c(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C16H8BrClF3NO3/c17-10-5-9(11(23)6-12(10)24)14-13(7-1-3-8(18)4-2-7)15(22-25-14)16(19,20)21/h1-6,23-24H
InChIKeyJYMANJXBJZKWNQ-UHFFFAOYSA-N
MW434.60 g/mol
LogP5.85
Rot. Bonds2

About 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol

4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol (PubChem CID 163240747) has the molecular formula C16H8BrClF3NO3 and a molecular weight of 434.60 g/mol. Its IUPAC name is 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
PubChem CID163240747
Molecular FormulaC16H8BrClF3NO3
Molecular Weight434.60 g/mol
Exact Mass432.93
IUPAC Name4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
SMILESOc1cc(O)c(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C16H8BrClF3NO3/c17-10-5-9(11(23)6-12(10)24)14-13(7-1-3-8(18)4-2-7)15(22-25-14)16(19,20)21/h1-6,23-24H
InChIKeyJYMANJXBJZKWNQ-UHFFFAOYSA-N
XLogP5.85
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3,4-dichlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
CID 163240753
2-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
CID 135652567
4-[4-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol
CID 163240752
2-[4-[4-[5-(2,4-dihydroxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]phenyl]phenyl]butanoic acid
CID 175714305
4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol
CID 143777991
1-bromo-2-(4-chlorophenyl)-4-(trifluoromethyl)benzene
CID 170795050
5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-[4-phenyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
CID 163148942
4-(4-chlorophenyl)-5-(4,5-dibromothiophen-2-yl)-1,2-oxazol-3-amine
CID 80538050
3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 139215073
4,5-bis(4-chlorophenyl)-1,2-oxazol-3-amine
CID 66199527
4-(4-bromophenyl)-5-(5-chloro-2-methylphenyl)-1,2-oxazol-3-amine
CID 82879782
5-(2-bromo-3-methylphenyl)-4-(4-chlorophenyl)-1,2-oxazol-3-amine
CID 107984272

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol (CID 163240747) is 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol is Oc1cc(O)c(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
The InChIKey is JYMANJXBJZKWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF3NO3/c17-10-5-9(11(23)6-12(10)24)14-13(7-1-3-8(18)4-2-7)15(22-25-14)16(19,20)21/h1-6,23-24H.
What are the key properties of 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol?
4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol has a molecular weight of 434.60 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 163240747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).