3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C11H6F6N2O3S — CID 135370222

IUPAC3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(CC(F)(F)F)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H6F6N2O3S/c12-10(13,14)5-23(20,21)7-3-1-6(2-4-7)8-18-9(22-19-8)11(15,16)17/h1-4H,5H2
InChIKeyBAFHFQAKVDNFFK-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.09
Rot. Bonds3

About 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 135370222) has the molecular formula C11H6F6N2O3S and a molecular weight of 360.24 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID135370222
Molecular FormulaC11H6F6N2O3S
Molecular Weight360.24 g/mol
Exact Mass360.00
IUPAC Name3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(CC(F)(F)F)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H6F6N2O3S/c12-10(13,14)5-23(20,21)7-3-1-6(2-4-7)8-18-9(22-19-8)11(15,16)17/h1-4H,5H2
InChIKeyBAFHFQAKVDNFFK-UHFFFAOYSA-N
XLogP3.09
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 159828383
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
N-(5-methyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 155962472
N-[(1-methylpyrrolidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 71230828
4-chloro-N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155193001
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86812997

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 135370222) is 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is O=S(=O)(CC(F)(F)F)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is BAFHFQAKVDNFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N2O3S/c12-10(13,14)5-23(20,21)7-3-1-6(2-4-7)8-18-9(22-19-8)11(15,16)17/h1-4H,5H2.
What are the key properties of 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 360.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 135370222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).