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

C13H10F3NO3 — CID 67455256

IUPAC5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccccc2)c1CCC(F)(F)F
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)7-6-9-10(12(18)19)17-20-11(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,18,19)
InChIKeyQTMMPIOJFRCIEF-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.53
Rot. Bonds4

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

5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 67455256) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid
PubChem CID67455256
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccccc2)c1CCC(F)(F)F
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)7-6-9-10(12(18)19)17-20-11(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,18,19)
InChIKeyQTMMPIOJFRCIEF-UHFFFAOYSA-N
XLogP3.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid (CID 67455256) is 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1noc(-c2ccccc2)c1CCC(F)(F)F.
What is the InChIKey of 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is QTMMPIOJFRCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)7-6-9-10(12(18)19)17-20-11(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,18,19).
What are the key properties of 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid?
5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-(3,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 67455256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).