3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole

C17H10BrF4NO3S — CID 22746259

IUPAC3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole
SMILESCS(=O)(=O)c1c(F)cc(-c2c(-c3ccc(Br)cc3)noc2C(F)F)cc1F
InChIInChI=1S/C17H10BrF4NO3S/c1-27(24,25)16-11(19)6-9(7-12(16)20)13-14(23-26-15(13)17(21)22)8-2-4-10(18)5-3-8/h2-7,17H,1H3
InChIKeyPHCQHNZZIPQYJC-UHFFFAOYSA-N
MW464.23 g/mol
LogP5.39
Rot. Bonds4

About 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole

3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole (PubChem CID 22746259) has the molecular formula C17H10BrF4NO3S and a molecular weight of 464.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole
PubChem CID22746259
Molecular FormulaC17H10BrF4NO3S
Molecular Weight464.23 g/mol
Exact Mass462.95
IUPAC Name3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole
SMILESCS(=O)(=O)c1c(F)cc(-c2c(-c3ccc(Br)cc3)noc2C(F)F)cc1F
InChIInChI=1S/C17H10BrF4NO3S/c1-27(24,25)16-11(19)6-9(7-12(16)20)13-14(23-26-15(13)17(21)22)8-2-4-10(18)5-3-8/h2-7,17H,1H3
InChIKeyPHCQHNZZIPQYJC-UHFFFAOYSA-N
XLogP5.39
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.23
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-3-pyridin-3-yl-1,2-oxazole
CID 22745688
5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)-1,2-oxazole
CID 22746035
3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22747010
5-(difluoromethyl)-4-(4-methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 10154821
3-(4-chlorophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746037
4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746022
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methylphenyl)-1,2-oxazol-5-yl]methanol
CID 22747211
4-[5-(difluoromethyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745916
5-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
4-(3,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(5-methyl-3-pyridinyl)-1,2-oxazole
CID 22747205
3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22317017
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-5-yl]methanol
CID 22745420

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole (CID 22746259) is 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole is CS(=O)(=O)c1c(F)cc(-c2c(-c3ccc(Br)cc3)noc2C(F)F)cc1F.
What is the InChIKey of 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole?
The InChIKey is PHCQHNZZIPQYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF4NO3S/c1-27(24,25)16-11(19)6-9(7-12(16)20)13-14(23-26-15(13)17(21)22)8-2-4-10(18)5-3-8/h2-7,17H,1H3.
What are the key properties of 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole?
3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole has a molecular weight of 464.23 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole is sourced from PubChem (CID 22746259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).