4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione

C7H4F3NO3 — CID 83396351

IUPAC4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ncco1
InChIInChI=1S/C7H4F3NO3/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-2H,3H2
InChIKeySBEIMSMWHDYULI-UHFFFAOYSA-N
MW207.11 g/mol
LogP1.38
Rot. Bonds3

About 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione

4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione (PubChem CID 83396351) has the molecular formula C7H4F3NO3 and a molecular weight of 207.11 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione
PubChem CID83396351
Molecular FormulaC7H4F3NO3
Molecular Weight207.11 g/mol
Exact Mass207.01
IUPAC Name4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ncco1
InChIInChI=1S/C7H4F3NO3/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-2H,3H2
InChIKeySBEIMSMWHDYULI-UHFFFAOYSA-N
XLogP1.38
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 51.38
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-(1,3-oxazol-2-yl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione (CID 83396351) is 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ncco1.
What is the InChIKey of 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione?
The InChIKey is SBEIMSMWHDYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO3/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-2H,3H2.
What are the key properties of 4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione?
4,4,4-trifluoro-1-(1,3-oxazol-2-yl)butane-1,3-dione has a molecular weight of 207.11 g/mol, XLogP of 1.38, 3 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-(1,3-oxazol-2-yl)butane-1,3-dione is sourced from PubChem (CID 83396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).