5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid

C12H8F3NO3 — CID 117430489

IUPAC5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(CC(F)(F)F)c2)on1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)6-7-2-1-3-8(4-7)10-5-9(11(17)18)16-19-10/h1-5H,6H2,(H,17,18)
InChIKeyVOZXBPCOTVTNIX-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.14
Rot. Bonds3

About 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117430489) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117430489
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(CC(F)(F)F)c2)on1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)6-7-2-1-3-8(4-7)10-5-9(11(17)18)16-19-10/h1-5H,6H2,(H,17,18)
InChIKeyVOZXBPCOTVTNIX-UHFFFAOYSA-N
XLogP3.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111159
5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111141
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117393454
5-(3-fluoro-4-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117498686
5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117407262
5-[4-(2-hydroxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111153
5-[4-fluoro-3-(hydroxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117345950
5-[4-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111151
5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117443882
5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117463208
5-[4-(2-phenylethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846814

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117430489) is 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cccc(CC(F)(F)F)c2)on1.
What is the InChIKey of 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is VOZXBPCOTVTNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)6-7-2-1-3-8(4-7)10-5-9(11(17)18)16-19-10/h1-5H,6H2,(H,17,18).
What are the key properties of 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117430489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).