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

C16H9F3N2O3 — CID 97057771

IUPAC2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)10-7-5-9(6-8-10)13-20-14(24-21-13)11-3-1-2-4-12(11)15(22)23/h1-8H,(H,22,23)
InChIKeyCOLYIIAGNGZDKX-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.12
Rot. Bonds3

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

2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 97057771) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID97057771
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)10-7-5-9(6-8-10)13-20-14(24-21-13)11-3-1-2-4-12(11)15(22)23/h1-8H,(H,22,23)
InChIKeyCOLYIIAGNGZDKX-UHFFFAOYSA-N
XLogP4.12
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057770
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
N-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 122581614
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 136501532
4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 135924137
N-tert-butyl-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3770450
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747339
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid (CID 97057771) is 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is COLYIIAGNGZDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c17-16(18,19)10-7-5-9(6-8-10)13-20-14(24-21-13)11-3-1-2-4-12(11)15(22)23/h1-8H,(H,22,23).
What are the key properties of 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 334.25 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 97057771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).