5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

C13H10F3NO4 — CID 78053956

IUPAC5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1ccc(-c2ncco2)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-7(13(14,15)16)21-10-3-2-8(6-9(10)12(18)19)11-17-4-5-20-11/h2-7H,1H3,(H,18,19)
InChIKeyZACYIRHISQMLNE-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.37
Rot. Bonds4

About 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (PubChem CID 78053956) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
PubChem CID78053956
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1ccc(-c2ncco2)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-7(13(14,15)16)21-10-3-2-8(6-9(10)12(18)19)11-17-4-5-20-11/h2-7H,1H3,(H,18,19)
InChIKeyZACYIRHISQMLNE-UHFFFAOYSA-N
XLogP3.37
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The IUPAC name of 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (CID 78053956) is 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.
What is the SMILES notation for 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The canonical SMILES for 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is CC(Oc1ccc(-c2ncco2)cc1C(=O)O)C(F)(F)F.
What is the InChIKey of 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The InChIKey is ZACYIRHISQMLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-7(13(14,15)16)21-10-3-2-8(6-9(10)12(18)19)11-17-4-5-20-11/h2-7H,1H3,(H,18,19).
What are the key properties of 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid has a molecular weight of 301.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is sourced from PubChem (CID 78053956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).