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

C15H10F3NO5 — CID 87460357

IUPAC3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3ccccc3C(F)(F)F)O2)c1
InChIInChI=1S/C15H10F3NO5/c16-15(17,18)12-7-2-1-6-11(12)14-22-19(24-23-14)10-5-3-4-9(8-10)13(20)21/h1-8,14H,(H,20,21)
InChIKeySZPDVAIEYMERFW-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.72
Rot. Bonds3

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

3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid (PubChem CID 87460357) has the molecular formula C15H10F3NO5 and a molecular weight of 341.24 g/mol. Its IUPAC name is 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
PubChem CID87460357
Molecular FormulaC15H10F3NO5
Molecular Weight341.24 g/mol
Exact Mass341.05
IUPAC Name3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3ccccc3C(F)(F)F)O2)c1
InChIInChI=1S/C15H10F3NO5/c16-15(17,18)12-7-2-1-6-11(12)14-22-19(24-23-14)10-5-3-4-9(8-10)13(20)21/h1-8,14H,(H,20,21)
InChIKeySZPDVAIEYMERFW-UHFFFAOYSA-N
XLogP3.72
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(2-fluorophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459510
3-[5-(2-azidophenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 91220703
3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87460427
3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459516
3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid
CID 87459717
3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459363
3-[5-[(4-chlorophenyl)methyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459981
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
CID 132821383
(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
CID 11597449
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377
3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
CID 174551516
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367415

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid (CID 87460357) is 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2OOC(c3ccccc3C(F)(F)F)O2)c1.
What is the InChIKey of 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The InChIKey is SZPDVAIEYMERFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO5/c16-15(17,18)12-7-2-1-6-11(12)14-22-19(24-23-14)10-5-3-4-9(8-10)13(20)21/h1-8,14H,(H,20,21).
What are the key properties of 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid has a molecular weight of 341.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(trifluoromethyl)phenyl]-1,2,4,3-trioxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 87460357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).