8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one

C8H8ClF7O — CID 171776124

IUPAC8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one
SMILESO=C(CCCCCl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8ClF7O/c9-4-2-1-3-5(17)6(10,11)7(12,13)8(14,15)16/h1-4H2
InChIKeyOBUJIYRDJBPLER-UHFFFAOYSA-N
MW288.59 g/mol
LogP3.80
Rot. Bonds6

About 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one

8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one (PubChem CID 171776124) has the molecular formula C8H8ClF7O and a molecular weight of 288.59 g/mol. Its IUPAC name is 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one.

Molecular Properties

Compound Name8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one
PubChem CID171776124
Molecular FormulaC8H8ClF7O
Molecular Weight288.59 g/mol
Exact Mass288.02
IUPAC Name8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one
SMILESO=C(CCCCCl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8ClF7O/c9-4-2-1-3-5(17)6(10,11)7(12,13)8(14,15)16/h1-4H2
InChIKeyOBUJIYRDJBPLER-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one?
The IUPAC name of 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one (CID 171776124) is 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one.
What is the SMILES notation for 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one?
The canonical SMILES for 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one is O=C(CCCCCl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one?
The InChIKey is OBUJIYRDJBPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF7O/c9-4-2-1-3-5(17)6(10,11)7(12,13)8(14,15)16/h1-4H2.
What are the key properties of 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one?
8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one has a molecular weight of 288.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one is sourced from PubChem (CID 171776124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).