3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C11H8F3NO4 — CID 43150174

IUPAC3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2ccccc2OC(F)(F)F)=NO1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)18-8-4-2-1-3-6(8)7-5-9(10(16)17)19-15-7/h1-4,9H,5H2,(H,16,17)
InChIKeyJJWWIHAQHQAQCA-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.16
Rot. Bonds3

About 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 43150174) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID43150174
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2ccccc2OC(F)(F)F)=NO1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)18-8-4-2-1-3-6(8)7-5-9(10(16)17)19-15-7/h1-4,9H,5H2,(H,16,17)
InChIKeyJJWWIHAQHQAQCA-UHFFFAOYSA-N
XLogP2.16
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 43150174) is 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(c2ccccc2OC(F)(F)F)=NO1.
What is the InChIKey of 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is JJWWIHAQHQAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)18-8-4-2-1-3-6(8)7-5-9(10(16)17)19-15-7/h1-4,9H,5H2,(H,16,17).
What are the key properties of 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 275.18 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 43150174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).