5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione

C7H5F7O2 — CID 12858172

IUPAC5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione
SMILESCC(=O)CC(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F7O2/c1-3(15)2-4(16)5(8,6(9,10)11)7(12,13)14/h2H2,1H3
InChIKeyNJLNAVWMNDYPQT-UHFFFAOYSA-N
MW254.10 g/mol
LogP2.37
Rot. Bonds3

About 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione

5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione (PubChem CID 12858172) has the molecular formula C7H5F7O2 and a molecular weight of 254.10 g/mol. Its IUPAC name is 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione.

Molecular Properties

Compound Name5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione
PubChem CID12858172
Molecular FormulaC7H5F7O2
Molecular Weight254.10 g/mol
Exact Mass254.02
IUPAC Name5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione
SMILESCC(=O)CC(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F7O2/c1-3(15)2-4(16)5(8,6(9,10)11)7(12,13)14/h2H2,1H3
InChIKeyNJLNAVWMNDYPQT-UHFFFAOYSA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione?
The IUPAC name of 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione (CID 12858172) is 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione.
What is the SMILES notation for 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione?
The canonical SMILES for 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione is CC(=O)CC(=O)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione?
The InChIKey is NJLNAVWMNDYPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O2/c1-3(15)2-4(16)5(8,6(9,10)11)7(12,13)14/h2H2,1H3.
What are the key properties of 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione?
5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione has a molecular weight of 254.10 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexane-2,4-dione is sourced from PubChem (CID 12858172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).