(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate

C8H7F3O4 — CID 139809239

IUPAC(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CCCCO1
InChIInChI=1S/C8H7F3O4/c9-8(10,11)7(13)15-6(12)5-3-1-2-4-14-5/h3H,1-2,4H2
InChIKeyRZAMSNKXCMJOIX-UHFFFAOYSA-N
MW224.13 g/mol
LogP1.31
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate

(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 139809239) has the molecular formula C8H7F3O4 and a molecular weight of 224.13 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID139809239
Molecular FormulaC8H7F3O4
Molecular Weight224.13 g/mol
Exact Mass224.03
IUPAC Name(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CCCCO1
InChIInChI=1S/C8H7F3O4/c9-8(10,11)7(13)15-6(12)5-3-1-2-4-14-5/h3H,1-2,4H2
InChIKeyRZAMSNKXCMJOIX-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 51.31
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 (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate (CID 139809239) is (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate is O=C(OC(=O)C(F)(F)F)C1=CCCCO1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is RZAMSNKXCMJOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4/c9-8(10,11)7(13)15-6(12)5-3-1-2-4-14-5/h3H,1-2,4H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate?
(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 224.13 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 139809239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).