5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one

C8H9F7O — CID 23236455

IUPAC5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one
SMILESCCC(=O)C(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O/c1-3-5(16)4(2)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyQQGCRHKFDHSORV-UHFFFAOYSA-N
MW254.14 g/mol
LogP3.43
Rot. Bonds4

About 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one

5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one (PubChem CID 23236455) has the molecular formula C8H9F7O and a molecular weight of 254.14 g/mol. Its IUPAC name is 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one.

Molecular Properties

Compound Name5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one
PubChem CID23236455
Molecular FormulaC8H9F7O
Molecular Weight254.14 g/mol
Exact Mass254.05
IUPAC Name5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one
SMILESCCC(=O)C(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O/c1-3-5(16)4(2)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyQQGCRHKFDHSORV-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one?
The IUPAC name of 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one (CID 23236455) is 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one.
What is the SMILES notation for 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one?
The canonical SMILES for 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one is CCC(=O)C(C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one?
The InChIKey is QQGCRHKFDHSORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O/c1-3-5(16)4(2)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3.
What are the key properties of 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one?
5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one has a molecular weight of 254.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,7-heptafluoro-4-methylheptan-3-one is sourced from PubChem (CID 23236455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).