3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid

C14H9F6NO3 — CID 18953957

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)co1
InChIInChI=1S/C14H9F6NO3/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)10-6-24-11(21-10)1-2-12(22)23/h3-6H,1-2H2,(H,22,23)
InChIKeyXCECAPJDJRUVTE-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.40
Rot. Bonds4

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid

3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid (PubChem CID 18953957) has the molecular formula C14H9F6NO3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid
PubChem CID18953957
Molecular FormulaC14H9F6NO3
Molecular Weight353.22 g/mol
Exact Mass353.05
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)co1
InChIInChI=1S/C14H9F6NO3/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)10-6-24-11(21-10)1-2-12(22)23/h3-6H,1-2H2,(H,22,23)
InChIKeyXCECAPJDJRUVTE-UHFFFAOYSA-N
XLogP4.40
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid (CID 18953957) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid is O=C(O)CCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)co1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is XCECAPJDJRUVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO3/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)10-6-24-11(21-10)1-2-12(22)23/h3-6H,1-2H2,(H,22,23).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid?
3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 353.22 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 18953957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).