1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione

C10H11F7O2 — CID 140781618

IUPAC1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione
SMILESCCCC(=O)CC(=O)C(CF)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-2-3-6(18)4-7(19)8(5-11,9(12,13)14)10(15,16)17/h2-5H2,1H3
InChIKeyKVQZWFFFCPLMDX-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.40
Rot. Bonds6

About 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione

1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione (PubChem CID 140781618) has the molecular formula C10H11F7O2 and a molecular weight of 296.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione
PubChem CID140781618
Molecular FormulaC10H11F7O2
Molecular Weight296.18 g/mol
Exact Mass296.06
IUPAC Name1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione
SMILESCCCC(=O)CC(=O)C(CF)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-2-3-6(18)4-7(19)8(5-11,9(12,13)14)10(15,16)17/h2-5H2,1H3
InChIKeyKVQZWFFFCPLMDX-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.40
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

europium;1,1,1-trifluoroheptane-2,4-dione
CID 159104336
11,11,11-trifluoroundecane-4,6-dione
CID 175186134
heptane-2,4-dione;palladium(2+)
CID 21417766
1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one
CID 153345536
bis(heptane-2,4-dione);platinum
CID 158167242
bis(3-oxohexanoic acid);silane
CID 175228530
1-(2,6-difluorophenyl)hexane-1,3-dione
CID 61393364
1-(trifluoromethylsulfanyl)pentan-2-one
CID 158265076
6-methylnon-6-en-4-one
CID 71397409
2,4-dioxoheptanoic acid
CID 23169167
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione?
The IUPAC name of 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione (CID 140781618) is 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione.
What is the SMILES notation for 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione?
The canonical SMILES for 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione is CCCC(=O)CC(=O)C(CF)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione?
The InChIKey is KVQZWFFFCPLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O2/c1-2-3-6(18)4-7(19)8(5-11,9(12,13)14)10(15,16)17/h2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione?
1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione has a molecular weight of 296.18 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(fluoromethyl)-2-(trifluoromethyl)octane-3,5-dione is sourced from PubChem (CID 140781618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).