3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

C17H11Br2F2NO3S — CID 22747010

IUPAC3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2cc(Br)cc(Br)c2)c1-c1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H11Br2F2NO3S/c1-8-15(9-5-13(20)17(14(21)6-9)26(2,23)24)16(22-25-8)10-3-11(18)7-12(19)4-10/h3-7H,1-2H3
InChIKeyXOFSYOJFTWMFMP-UHFFFAOYSA-N
MW507.15 g/mol
LogP5.52
Rot. Bonds3

About 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (PubChem CID 22747010) has the molecular formula C17H11Br2F2NO3S and a molecular weight of 507.15 g/mol. Its IUPAC name is 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
PubChem CID22747010
Molecular FormulaC17H11Br2F2NO3S
Molecular Weight507.15 g/mol
Exact Mass504.88
IUPAC Name3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2cc(Br)cc(Br)c2)c1-c1cc(F)c(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H11Br2F2NO3S/c1-8-15(9-5-13(20)17(14(21)6-9)26(2,23)24)16(22-25-8)10-3-11(18)7-12(19)4-10/h3-7H,1-2H3
InChIKeyXOFSYOJFTWMFMP-UHFFFAOYSA-N
XLogP5.52
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.15
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746037
3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole
CID 22746259
3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22317017
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methylphenyl)-1,2-oxazol-5-yl]methanol
CID 22747211
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746311
4-(3,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(5-methyl-3-pyridinyl)-1,2-oxazole
CID 22747205
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 10249970
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-5-yl]methanol
CID 22745420
5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)-1,2-oxazole
CID 22746035
5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-3-pyridin-3-yl-1,2-oxazole
CID 22745688
3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22745398

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (CID 22747010) is 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is Cc1onc(-c2cc(Br)cc(Br)c2)c1-c1cc(F)c(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The InChIKey is XOFSYOJFTWMFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2F2NO3S/c1-8-15(9-5-13(20)17(14(21)6-9)26(2,23)24)16(22-25-8)10-3-11(18)7-12(19)4-10/h3-7H,1-2H3.
What are the key properties of 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole has a molecular weight of 507.15 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 22747010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).