2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one

C9H5F7O2 — CID 10934747

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C9H5F7O2/c1-4-2-5(17)3-6(18-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3
InChIKeyFXUAYOQTQAGKME-UHFFFAOYSA-N
MW278.12 g/mol
LogP3.24
Rot. Bonds2

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one

2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one (PubChem CID 10934747) has the molecular formula C9H5F7O2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one
PubChem CID10934747
Molecular FormulaC9H5F7O2
Molecular Weight278.12 g/mol
Exact Mass278.02
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C9H5F7O2/c1-4-2-5(17)3-6(18-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3
InChIKeyFXUAYOQTQAGKME-UHFFFAOYSA-N
XLogP3.24
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one (CID 10934747) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one is Cc1cc(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)o1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one?
The InChIKey is FXUAYOQTQAGKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F7O2/c1-4-2-5(17)3-6(18-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one has a molecular weight of 278.12 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methylpyran-4-one is sourced from PubChem (CID 10934747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).