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

C12H9F3N2O4 — CID 63320135

IUPAC4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
SMILESCc1nc(COc2ccc(C(=O)O)cc2C(F)(F)F)no1
InChIInChI=1S/C12H9F3N2O4/c1-6-16-10(17-21-6)5-20-9-3-2-7(11(18)19)4-8(9)12(13,14)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyQKAQHEMWFOKSLO-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.67
Rot. Bonds4

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

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 63320135) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
PubChem CID63320135
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
SMILESCc1nc(COc2ccc(C(=O)O)cc2C(F)(F)F)no1
InChIInChI=1S/C12H9F3N2O4/c1-6-16-10(17-21-6)5-20-9-3-2-7(11(18)19)4-8(9)12(13,14)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyQKAQHEMWFOKSLO-UHFFFAOYSA-N
XLogP2.67
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid (CID 63320135) is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid is Cc1nc(COc2ccc(C(=O)O)cc2C(F)(F)F)no1.
What is the InChIKey of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
The InChIKey is QKAQHEMWFOKSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c1-6-16-10(17-21-6)5-20-9-3-2-7(11(18)19)4-8(9)12(13,14)15/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid?
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid has a molecular weight of 302.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63320135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).