5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid

C12H8F3NO4 — CID 117192357

IUPAC5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)c1ncc(COc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)7-1-3-8(4-2-7)19-6-9-5-16-10(20-9)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyFJEWYXFBJHNFMX-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.97
Rot. Bonds4

About 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid

5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid (PubChem CID 117192357) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid
PubChem CID117192357
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)c1ncc(COc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)7-1-3-8(4-2-7)19-6-9-5-16-10(20-9)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyFJEWYXFBJHNFMX-UHFFFAOYSA-N
XLogP2.97
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methanamine
CID 62441293
5-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole
CID 117187958
4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid
CID 117214376
1-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]imidazole-2-carboxylic acid
CID 117191700
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
5-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carboxylic acid
CID 117231567
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
2-[4-(trifluoromethyl)phenoxy]-1H-imidazole-5-carboxylic acid
CID 117189542
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-oxazole-3-carboxylic acid
CID 90325843

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid (CID 117192357) is 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid is O=C(O)c1ncc(COc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid?
The InChIKey is FJEWYXFBJHNFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c13-12(14,15)7-1-3-8(4-2-7)19-6-9-5-16-10(20-9)11(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid?
5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid has a molecular weight of 287.19 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 117192357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).