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

C16H9F3N2O3 — CID 24747338

IUPAC4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)12-3-1-2-11(8-12)14-20-13(21-24-14)9-4-6-10(7-5-9)15(22)23/h1-8H,(H,22,23)
InChIKeyCIVCXVHZHOVCDJ-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.12
Rot. Bonds3

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

4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 24747338) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID24747338
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)12-3-1-2-11(8-12)14-20-13(21-24-14)9-4-6-10(7-5-9)15(22)23/h1-8H,(H,22,23)
InChIKeyCIVCXVHZHOVCDJ-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

Ataluren
CID 11219835
1-({4-[5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 9979368
1-({4-[5-(4-Butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10045980
1-({4-[5-(4-Cyclopentylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10408874
Merck SIP Agonist
CID 10430549
1-[(4-{5-[4-(3,3,3-Trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid
CID 11743459
3,5-Diphenyl-1,2,4-oxadiazole
CID 136695
Methyl 3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoate
CID 11208732
4-[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747214
trans-3-{[(1R)-1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]Phenyl}ethyl]amino}cyclobutanecarboxylic acid
CID 42610387
1-{[4-(5-{4-[(1R)-3,3-difluorocyclopentyl]phenyl}-1,2,4-oxadiazol-3-yl)phenyl]methyl}azetidine-3-carboxylic acid
CID 11575787
1-{[4-(5-{4-[(1S)-3,3-difluorocyclopentyl]phenyl}-1,2,4-oxadiazol-3-yl)phenyl]methyl}azetidine-3-carboxylic acid
CID 11604577

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 24747338) is 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is CIVCXVHZHOVCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c17-16(18,19)12-3-1-2-11(8-12)14-20-13(21-24-14)9-4-6-10(7-5-9)15(22)23/h1-8H,(H,22,23).
What are the key properties of 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-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 4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 24747338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).