1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone

C7H7F3O2 — CID 3762402

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(C1=COCCC1)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c8-7(9,10)6(11)5-2-1-3-12-4-5/h4H,1-3H2
InChIKeyCTFORTFPVUYECO-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.81
Rot. Bonds1

About 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone

1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone (PubChem CID 3762402) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone
PubChem CID3762402
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(C1=COCCC1)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c8-7(9,10)6(11)5-2-1-3-12-4-5/h4H,1-3H2
InChIKeyCTFORTFPVUYECO-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone (CID 3762402) is 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone is O=C(C1=COCCC1)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone?
The InChIKey is CTFORTFPVUYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c8-7(9,10)6(11)5-2-1-3-12-4-5/h4H,1-3H2.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone?
1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone has a molecular weight of 180.12 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 3762402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).