1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one

C6F12O — CID 14933397

IUPAC1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one
SMILESO=C(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F12O/c7-2(8,4(11,12)6(16,17)18)1(19)3(9,10)5(13,14)15
InChIKeyAOGHAKZMOWNTJE-UHFFFAOYSA-N
MW316.04 g/mol
LogP3.59
Rot. Bonds3

About 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one

1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one (PubChem CID 14933397) has the molecular formula C6F12O and a molecular weight of 316.04 g/mol. Its IUPAC name is 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one.

Molecular Properties

Compound Name1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one
PubChem CID14933397
Molecular FormulaC6F12O
Molecular Weight316.04 g/mol
Exact Mass315.98
IUPAC Name1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one
SMILESO=C(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F12O/c7-2(8,4(11,12)6(16,17)18)1(19)3(9,10)5(13,14)15
InChIKeyAOGHAKZMOWNTJE-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.04
LogP ≤ 53.59
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 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one?
The IUPAC name of 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one (CID 14933397) is 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one.
What is the SMILES notation for 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one?
The canonical SMILES for 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one is O=C(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one?
The InChIKey is AOGHAKZMOWNTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F12O/c7-2(8,4(11,12)6(16,17)18)1(19)3(9,10)5(13,14)15.
What are the key properties of 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one?
1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one has a molecular weight of 316.04 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-one is sourced from PubChem (CID 14933397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).