4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile

C18H12F2N2O3S — CID 22746834

IUPAC4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile
SMILESCc1onc(-c2ccc(C#N)cc2)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C18H12F2N2O3S/c1-10-17(13-7-15(20)16(8-14(13)19)26(2,23)24)18(22-25-10)12-5-3-11(9-21)4-6-12/h3-8H,1-2H3
InChIKeyRVIMQTUCZQINPQ-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.87
Rot. Bonds3

About 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile

4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile (PubChem CID 22746834) has the molecular formula C18H12F2N2O3S and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile
PubChem CID22746834
Molecular FormulaC18H12F2N2O3S
Molecular Weight374.37 g/mol
Exact Mass374.05
IUPAC Name4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile
SMILESCc1onc(-c2ccc(C#N)cc2)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C18H12F2N2O3S/c1-10-17(13-7-15(20)16(8-14(13)19)26(2,23)24)18(22-25-10)12-5-3-11(9-21)4-6-12/h3-8H,1-2H3
InChIKeyRVIMQTUCZQINPQ-UHFFFAOYSA-N
XLogP3.87
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile (CID 22746834) is 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile is Cc1onc(-c2ccc(C#N)cc2)c1-c1cc(F)c(S(C)(=O)=O)cc1F.
What is the InChIKey of 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is RVIMQTUCZQINPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3S/c1-10-17(13-7-15(20)16(8-14(13)19)26(2,23)24)18(22-25-10)12-5-3-11(9-21)4-6-12/h3-8H,1-2H3.
What are the key properties of 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile?
4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 374.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 22746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).