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

C12H8F3NO4 — CID 117187952

IUPAC2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)7-2-1-3-8(4-7)19-6-10-16-5-9(20-10)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyLHSRJKWJQRPUBC-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.97
Rot. Bonds4

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

2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid (PubChem CID 117187952) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid
PubChem CID117187952
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)7-2-1-3-8(4-7)19-6-10-16-5-9(20-10)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyLHSRJKWJQRPUBC-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

5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 71150981
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
CID 117215965
N-prop-2-enyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42245332
3-chloro-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]pyridine
CID 2780427
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 11723882

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid (CID 117187952) is 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(COc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is LHSRJKWJQRPUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c13-12(14,15)7-2-1-3-8(4-7)19-6-10-16-5-9(20-10)11(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid?
2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-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 2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 117187952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).