2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one

C8H7F3O2 — CID 46839264

IUPAC2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CCC(/C=C/C(F)(F)F)O1
InChIInChI=1S/C8H7F3O2/c9-8(10,11)5-4-6-2-1-3-7(12)13-6/h1,3-6H,2H2/b5-4+
InChIKeyZORGVQAZRWYRNP-SNAWJCMRSA-N
MW192.14 g/mol
LogP1.98
Rot. Bonds1

About 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one

2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 46839264) has the molecular formula C8H7F3O2 and a molecular weight of 192.14 g/mol. Its IUPAC name is 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one
PubChem CID46839264
Molecular FormulaC8H7F3O2
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Name2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CCC(/C=C/C(F)(F)F)O1
InChIInChI=1S/C8H7F3O2/c9-8(10,11)5-4-6-2-1-3-7(12)13-6/h1,3-6H,2H2/b5-4+
InChIKeyZORGVQAZRWYRNP-SNAWJCMRSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one (CID 46839264) is 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one is O=C1C=CCC(/C=C/C(F)(F)F)O1.
What is the InChIKey of 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is ZORGVQAZRWYRNP-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H7F3O2/c9-8(10,11)5-4-6-2-1-3-7(12)13-6/h1,3-6H,2H2/b5-4+.
What are the key properties of 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one?
2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 192.14 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3,3-trifluoroprop-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 46839264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).