1,1,1,7,7,7-hexafluoroheptane-3,5-dione

C7H6F6O2 — CID 130398258

IUPAC1,1,1,7,7,7-hexafluoroheptane-3,5-dione
SMILESO=C(CC(=O)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C7H6F6O2/c8-6(9,10)2-4(14)1-5(15)3-7(11,12)13/h1-3H2
InChIKeyNQQGZLLUQWNUIO-UHFFFAOYSA-N
MW236.11 g/mol
LogP2.42
Rot. Bonds4

About 1,1,1,7,7,7-hexafluoroheptane-3,5-dione

1,1,1,7,7,7-hexafluoroheptane-3,5-dione (PubChem CID 130398258) has the molecular formula C7H6F6O2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 1,1,1,7,7,7-hexafluoroheptane-3,5-dione.

Molecular Properties

Compound Name1,1,1,7,7,7-hexafluoroheptane-3,5-dione
PubChem CID130398258
Molecular FormulaC7H6F6O2
Molecular Weight236.11 g/mol
Exact Mass236.03
IUPAC Name1,1,1,7,7,7-hexafluoroheptane-3,5-dione
SMILESO=C(CC(=O)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C7H6F6O2/c8-6(9,10)2-4(14)1-5(15)3-7(11,12)13/h1-3H2
InChIKeyNQQGZLLUQWNUIO-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 22002035
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1,1,1-trifluoro-6-methylheptan-3-one
CID 62620055
1,1,1-trifluoroundecan-3-one
CID 62620056
1,1,1-trifluorotridecan-3-one
CID 14914275
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
CID 79568383
cesium 3,3,3-trifluoropropanoate
CID 171782209
1-chloro-6,6-dimethylheptane-2,4-dione
CID 159748375
(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
CID 91252797
oxido-oxo-(4,4,4-trifluoro-2-oxobutoxy)phosphanium
CID 57355994
5,5,5-trifluoropent-1-en-3-one
CID 12622108
4,4,4-trifluoro-1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)butan-2-one
CID 167685766

Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7,7-hexafluoroheptane-3,5-dione?
The IUPAC name of 1,1,1,7,7,7-hexafluoroheptane-3,5-dione (CID 130398258) is 1,1,1,7,7,7-hexafluoroheptane-3,5-dione.
What is the SMILES notation for 1,1,1,7,7,7-hexafluoroheptane-3,5-dione?
The canonical SMILES for 1,1,1,7,7,7-hexafluoroheptane-3,5-dione is O=C(CC(=O)CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1,7,7,7-hexafluoroheptane-3,5-dione?
The InChIKey is NQQGZLLUQWNUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O2/c8-6(9,10)2-4(14)1-5(15)3-7(11,12)13/h1-3H2.
What are the key properties of 1,1,1,7,7,7-hexafluoroheptane-3,5-dione?
1,1,1,7,7,7-hexafluoroheptane-3,5-dione has a molecular weight of 236.11 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7,7,7-hexafluoroheptane-3,5-dione is sourced from PubChem (CID 130398258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).