2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid

C12H9F3N2O4 — CID 61311543

IUPAC2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-1-2-7(4-8)11-16-9(21-17-11)5-20-6-10(18)19/h1-4H,5-6H2,(H,18,19)
InChIKeyINXMETQXLBJFGA-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.36
Rot. Bonds5

About 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid

2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (PubChem CID 61311543) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
PubChem CID61311543
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-1-2-7(4-8)11-16-9(21-17-11)5-20-6-10(18)19/h1-4H,5-6H2,(H,18,19)
InChIKeyINXMETQXLBJFGA-UHFFFAOYSA-N
XLogP2.36
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The IUPAC name of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid (CID 61311543) is 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is O=C(O)COCc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
The InChIKey is INXMETQXLBJFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c13-12(14,15)8-3-1-2-7(4-8)11-16-9(21-17-11)5-20-6-10(18)19/h1-4H,5-6H2,(H,18,19).
What are the key properties of 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid?
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid has a molecular weight of 302.21 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]acetic acid is sourced from PubChem (CID 61311543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).