2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole

C13H13F3N2O3S — CID 47069271

IUPAC2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole
SMILESCc1nnc(C(C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H13F3N2O3S/c1-8(12-18-17-9(2)21-12)22(19,20)7-10-4-3-5-11(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyPADKMLCNCHSFBN-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.07
Rot. Bonds4

About 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole

2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole (PubChem CID 47069271) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole
PubChem CID47069271
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole
SMILESCc1nnc(C(C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H13F3N2O3S/c1-8(12-18-17-9(2)21-12)22(19,20)7-10-4-3-5-11(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyPADKMLCNCHSFBN-UHFFFAOYSA-N
XLogP3.07
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
N-methyl-N-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961420
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 146149339
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
N,N-dimethyl-N'-(5-methyl-1,3,4-oxadiazol-2-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 167833360
N-(1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 71967960
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
N-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 96531145
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115626116
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole (CID 47069271) is 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole is Cc1nnc(C(C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole?
The InChIKey is PADKMLCNCHSFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-8(12-18-17-9(2)21-12)22(19,20)7-10-4-3-5-11(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole?
2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole has a molecular weight of 334.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47069271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).