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

C9H11F3N2O3 — CID 62942405

IUPAC3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c1-5(3-8(15)16)2-7-13-6(14-17-7)4-9(10,11)12/h5H,2-4H2,1H3,(H,15,16)
InChIKeyMWCRWRMWDWONDH-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.83
Rot. Bonds5

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

3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 62942405) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID62942405
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c1-5(3-8(15)16)2-7-13-6(14-17-7)4-9(10,11)12/h5H,2-4H2,1H3,(H,15,16)
InChIKeyMWCRWRMWDWONDH-UHFFFAOYSA-N
XLogP1.83
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 62942405) is 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CC(=O)O)Cc1nc(CC(F)(F)F)no1.
What is the InChIKey of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is MWCRWRMWDWONDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-5(3-8(15)16)2-7-13-6(14-17-7)4-9(10,11)12/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 252.19 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 62942405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).