4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid

C11H7F3N2O4 — CID 63320136

IUPAC4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(OCc2ncon2)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)7-3-6(10(17)18)1-2-8(7)19-4-9-15-5-20-16-9/h1-3,5H,4H2,(H,17,18)
InChIKeyDAVNWKCRYFHHRR-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.37
Rot. Bonds4

About 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid

4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid (PubChem CID 63320136) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid
PubChem CID63320136
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Name4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(OCc2ncon2)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)7-3-6(10(17)18)1-2-8(7)19-4-9-15-5-20-16-9/h1-3,5H,4H2,(H,17,18)
InChIKeyDAVNWKCRYFHHRR-UHFFFAOYSA-N
XLogP2.37
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 28782613
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320135
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320749
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320748
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
3-tert-butyl-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
CID 82913600
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 43627104
3-methoxy-4-(1,2-oxazol-3-ylmethoxy)benzoic acid
CID 117053432
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid
CID 28782065
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid (CID 63320136) is 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(OCc2ncon2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid?
The InChIKey is DAVNWKCRYFHHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c12-11(13,14)7-3-6(10(17)18)1-2-8(7)19-4-9-15-5-20-16-9/h1-3,5H,4H2,(H,17,18).
What are the key properties of 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid?
4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid has a molecular weight of 288.18 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-oxadiazol-3-ylmethoxy)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63320136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).