1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione

C6H4F6O2 — CID 89275482

IUPAC1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione
SMILESCC(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(3(13)5(7,8)9)4(14)6(10,11)12/h2H,1H3
InChIKeyRPXLNSNMPLHDLQ-UHFFFAOYSA-N
MW222.08 g/mol
LogP1.89
Rot. Bonds2

About 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione

1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione (PubChem CID 89275482) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione
PubChem CID89275482
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione
SMILESCC(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(3(13)5(7,8)9)4(14)6(10,11)12/h2H,1H3
InChIKeyRPXLNSNMPLHDLQ-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 51.89
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

Tris(trifluoroacetyl)methane
CID 12524725
1,1,1,3-Tetrafluoro-2,4-pentanedione
CID 22151253
Hexafluorodiacetyl-acetone
CID 88419676
1,1,1,5,5,5-Hexafluoro-3-(trifluoromethyl)pentane-2,4-dione
CID 13311142
4,4-Difluoro-3-methylpentan-2-one
CID 13053140
1,3-Difluoro-3-methylpentane-2,4-dione
CID 11094793
Sec-butyl trifluoromethyl ketone
CID 14900063
5,5,5-Trifluoro-4-(trifluoromethyl)pentan-2-one
CID 18454850
3-Fluoro-3-(2-fluoroethyl)pentane-2,4-dione
CID 19064344
3-(Trifluoromethyl)pentane-2,4-dione
CID 20134630
1,1,1,6,6,6-Hexafluoro-2-methylhexane-3,4-dione
CID 20379544
1,1,1-Trifluoro-3-methyl-2,4-pentanedione
CID 20609455

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione (CID 89275482) is 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione is CC(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione?
The InChIKey is RPXLNSNMPLHDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-2(3(13)5(7,8)9)4(14)6(10,11)12/h2H,1H3.
What are the key properties of 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione?
1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione has a molecular weight of 222.08 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-3-methylpentane-2,4-dione is sourced from PubChem (CID 89275482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).