3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one

C14H13F3O4 — CID 142428793

IUPAC3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one
SMILESO=C1C(OCc2ccccc2)COCC1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O4/c15-14(16,17)13(19)10-7-20-8-11(12(10)18)21-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyVDFOVJYJJUEORS-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.92
Rot. Bonds4

About 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one

3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one (PubChem CID 142428793) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one.

Molecular Properties

Compound Name3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one
PubChem CID142428793
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one
SMILESO=C1C(OCc2ccccc2)COCC1C(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O4/c15-14(16,17)13(19)10-7-20-8-11(12(10)18)21-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyVDFOVJYJJUEORS-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.92
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 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one?
The IUPAC name of 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one (CID 142428793) is 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one.
What is the SMILES notation for 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one?
The canonical SMILES for 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one is O=C1C(OCc2ccccc2)COCC1C(=O)C(F)(F)F.
What is the InChIKey of 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one?
The InChIKey is VDFOVJYJJUEORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4/c15-14(16,17)13(19)10-7-20-8-11(12(10)18)21-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2.
What are the key properties of 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one?
3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one has a molecular weight of 302.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-5-(2,2,2-trifluoroacetyl)oxan-4-one is sourced from PubChem (CID 142428793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).