1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one

C9H11F3O2 — CID 102646965

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)C1=CCCCO1
InChIInChI=1S/C9H11F3O2/c10-9(11,12)5-4-7(13)8-3-1-2-6-14-8/h3H,1-2,4-6H2
InChIKeyRMWFCUMPNFIVTD-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.59
Rot. Bonds3

About 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one

1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 102646965) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one
PubChem CID102646965
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)C1=CCCCO1
InChIInChI=1S/C9H11F3O2/c10-9(11,12)5-4-7(13)8-3-1-2-6-14-8/h3H,1-2,4-6H2
InChIKeyRMWFCUMPNFIVTD-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.59
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-6-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one (CID 102646965) is 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is RMWFCUMPNFIVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)5-4-7(13)8-3-1-2-6-14-8/h3H,1-2,4-6H2.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 208.18 g/mol, XLogP of 2.59, 3 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-6-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 102646965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).