1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione

C6F10O2 — CID 12567521

IUPAC1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione
SMILESO=C(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6F10O2/c7-3(5(11,12)13,6(14,15)16)1(17)2(18)4(8,9)10
InChIKeyBOPGPASYCOFVSI-UHFFFAOYSA-N
MW294.04 g/mol
LogP2.52
Rot. Bonds2

About 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione

1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione (PubChem CID 12567521) has the molecular formula C6F10O2 and a molecular weight of 294.04 g/mol. Its IUPAC name is 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione.

Molecular Properties

Compound Name1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione
PubChem CID12567521
Molecular FormulaC6F10O2
Molecular Weight294.04 g/mol
Exact Mass293.97
IUPAC Name1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione
SMILESO=C(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6F10O2/c7-3(5(11,12)13,6(14,15)16)1(17)2(18)4(8,9)10
InChIKeyBOPGPASYCOFVSI-UHFFFAOYSA-N
XLogP2.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.04
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione
CID 15507721
3,3,3-trifluoro-2-oxopropanoyl fluoride
CID 2782444
zinc bis(2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate)
CID 87694788
potassium 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 23684023
1,1,1,3,4,5,5,6,6,6-decafluorohex-3-en-2-one
CID 91153512
1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione
CID 54418635
fluoro 3,3,3-trifluoro-2-oxopropanoate
CID 87371740
4,4,4-trifluoro-2,3-dioxobutanal
CID 167993212
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
1,1,1-trifluoropent-4-ene-2,3-dione
CID 152536588
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
CID 163474865
3,4,4,4-tetrafluoro-2,3-bis(trifluoromethyl)but-1-ene
CID 134361168

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione?
The IUPAC name of 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione (CID 12567521) is 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione.
What is the SMILES notation for 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione?
The canonical SMILES for 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione is O=C(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione?
The InChIKey is BOPGPASYCOFVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F10O2/c7-3(5(11,12)13,6(14,15)16)1(17)2(18)4(8,9)10.
What are the key properties of 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione?
1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione has a molecular weight of 294.04 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione is sourced from PubChem (CID 12567521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).