1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one

C9H11F7O2 — CID 163546281

IUPAC1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one
SMILESCC(=O)COCCC(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C9H11F7O2/c1-6(17)4-18-3-2-7(11,12)9(15,16)8(13,14)5-10/h2-5H2,1H3
InChIKeyFFHIKWBAOXIIHL-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.86
Rot. Bonds8

About 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one

1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one (PubChem CID 163546281) has the molecular formula C9H11F7O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one
PubChem CID163546281
Molecular FormulaC9H11F7O2
Molecular Weight284.17 g/mol
Exact Mass284.06
IUPAC Name1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one
SMILESCC(=O)COCCC(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C9H11F7O2/c1-6(17)4-18-3-2-7(11,12)9(15,16)8(13,14)5-10/h2-5H2,1H3
InChIKeyFFHIKWBAOXIIHL-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one?
The IUPAC name of 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one (CID 163546281) is 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one.
What is the SMILES notation for 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one?
The canonical SMILES for 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one is CC(=O)COCCC(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one?
The InChIKey is FFHIKWBAOXIIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7O2/c1-6(17)4-18-3-2-7(11,12)9(15,16)8(13,14)5-10/h2-5H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one?
1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one has a molecular weight of 284.17 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6-heptafluorohexoxy)propan-2-one is sourced from PubChem (CID 163546281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).