4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione

C13H8F3NO3 — CID 22316772

IUPAC4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(-c2cocn2)cc1
InChIInChI=1S/C13H8F3NO3/c14-13(15,16)12(19)5-11(18)9-3-1-8(2-4-9)10-6-20-7-17-10/h1-4,6-7H,5H2
InChIKeyYYRXJWYIGLOHNW-UHFFFAOYSA-N
MW283.20 g/mol
LogP3.05
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione

4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione (PubChem CID 22316772) has the molecular formula C13H8F3NO3 and a molecular weight of 283.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione
PubChem CID22316772
Molecular FormulaC13H8F3NO3
Molecular Weight283.20 g/mol
Exact Mass283.05
IUPAC Name4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(-c2cocn2)cc1
InChIInChI=1S/C13H8F3NO3/c14-13(15,16)12(19)5-11(18)9-3-1-8(2-4-9)10-6-20-7-17-10/h1-4,6-7H,5H2
InChIKeyYYRXJWYIGLOHNW-UHFFFAOYSA-N
XLogP3.05
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione (CID 22316772) is 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(-c2cocn2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione?
The InChIKey is YYRXJWYIGLOHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3/c14-13(15,16)12(19)5-11(18)9-3-1-8(2-4-9)10-6-20-7-17-10/h1-4,6-7H,5H2.
What are the key properties of 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione?
4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione has a molecular weight of 283.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione is sourced from PubChem (CID 22316772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).