3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid

C10H13F3N2O3 — CID 62934903

IUPAC3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-9(2,5-8(16)17)4-7-14-6(15-18-7)3-10(11,12)13/h3-5H2,1-2H3,(H,16,17)
InChIKeyBICYRKXVIRPEER-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.22
Rot. Bonds5

About 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid

3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 62934903) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID62934903
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-9(2,5-8(16)17)4-7-14-6(15-18-7)3-10(11,12)13/h3-5H2,1-2H3,(H,16,17)
InChIKeyBICYRKXVIRPEER-UHFFFAOYSA-N
XLogP2.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(Propan-2-yl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 28949628
4-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 29078213
4-(3-Ethyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 29078385
4-(3-Propyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 43433397
4-(5-(Difluoromethyl)-1,2,4-oxadiazol-3-yl)butanoic acid
CID 67322522
4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)butanoic acid
CID 67322860
2,3-Dimethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392824
2-Ethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392836
2-[1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]acetic acid
CID 61392837
2-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 61392838
2-[1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentyl]acetic acid
CID 61392848
4-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 61392851

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 62934903) is 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc(CC(F)(F)F)no1.
What is the InChIKey of 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is BICYRKXVIRPEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-9(2,5-8(16)17)4-7-14-6(15-18-7)3-10(11,12)13/h3-5H2,1-2H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 266.22 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 62934903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).