3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid

C14H12F3NO3 — CID 115086873

IUPAC3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)11-4-2-1-3-9(11)7-12-18-8-10(21-12)5-6-13(19)20/h1-4,8H,5-7H2,(H,19,20)
InChIKeyQILKLCDNZILQPE-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.30
Rot. Bonds5

About 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid

3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115086873) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid
PubChem CID115086873
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)11-4-2-1-3-9(11)7-12-18-8-10(21-12)5-6-13(19)20/h1-4,8H,5-7H2,(H,19,20)
InChIKeyQILKLCDNZILQPE-UHFFFAOYSA-N
XLogP3.30
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid (CID 115086873) is 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCc1cnc(Cc2ccccc2C(F)(F)F)o1.
What is the InChIKey of 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is QILKLCDNZILQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)11-4-2-1-3-9(11)7-12-18-8-10(21-12)5-6-13(19)20/h1-4,8H,5-7H2,(H,19,20).
What are the key properties of 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid?
3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115086873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).