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

C16H8F4N2O4 — CID 136501532

IUPAC3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccc(C(F)(F)F)cc3F)n2)c1O
InChIInChI=1S/C16H8F4N2O4/c17-11-6-7(16(18,19)20)4-5-8(11)14-21-13(22-26-14)9-2-1-3-10(12(9)23)15(24)25/h1-6,23H,(H,24,25)
InChIKeyMMRVNVDQTBCILK-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.97
Rot. Bonds3

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

3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid (PubChem CID 136501532) has the molecular formula C16H8F4N2O4 and a molecular weight of 368.24 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
PubChem CID136501532
Molecular FormulaC16H8F4N2O4
Molecular Weight368.24 g/mol
Exact Mass368.04
IUPAC Name3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(-c2noc(-c3ccc(C(F)(F)F)cc3F)n2)c1O
InChIInChI=1S/C16H8F4N2O4/c17-11-6-7(16(18,19)20)4-5-8(11)14-21-13(22-26-14)9-2-1-3-10(12(9)23)15(24)25/h1-6,23H,(H,24,25)
InChIKeyMMRVNVDQTBCILK-UHFFFAOYSA-N
XLogP3.97
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057771
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057770
5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 135924137
2-amino-6-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712713
sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
CID 162252966
3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 158434613
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
N-[2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 110323445
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid (CID 136501532) is 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid is O=C(O)c1cccc(-c2noc(-c3ccc(C(F)(F)F)cc3F)n2)c1O.
What is the InChIKey of 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid?
The InChIKey is MMRVNVDQTBCILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N2O4/c17-11-6-7(16(18,19)20)4-5-8(11)14-21-13(22-26-14)9-2-1-3-10(12(9)23)15(24)25/h1-6,23H,(H,24,25).
What are the key properties of 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid?
3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid has a molecular weight of 368.24 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136501532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).