4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid

C12H9F2NO3 — CID 58537182

IUPAC4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid
SMILESCC(F)(F)c1c(C(=O)O)noc1-c1ccccc1
InChIInChI=1S/C12H9F2NO3/c1-12(13,14)8-9(11(16)17)15-18-10(8)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17)
InChIKeyRWEIETSMOHGABX-UHFFFAOYSA-N
MW253.20 g/mol
LogP3.15
Rot. Bonds3

About 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid

4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid (PubChem CID 58537182) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid
PubChem CID58537182
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid
SMILESCC(F)(F)c1c(C(=O)O)noc1-c1ccccc1
InChIInChI=1S/C12H9F2NO3/c1-12(13,14)8-9(11(16)17)15-18-10(8)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17)
InChIKeyRWEIETSMOHGABX-UHFFFAOYSA-N
XLogP3.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid (CID 58537182) is 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid is CC(F)(F)c1c(C(=O)O)noc1-c1ccccc1.
What is the InChIKey of 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is RWEIETSMOHGABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-12(13,14)8-9(11(16)17)15-18-10(8)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17).
What are the key properties of 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid?
4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 253.20 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 58537182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).