3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one

C12H13F3O — CID 122490390

IUPAC3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one
SMILESC#CC(C#C)(C(=O)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C12H13F3O/c1-6-10(4,5)11(7-2,8-3)9(16)12(13,14)15/h2-3H,6H2,1,4-5H3
InChIKeyXGETUIFKBKYIPL-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.81
Rot. Bonds3

About 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one

3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one (PubChem CID 122490390) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one.

Molecular Properties

Compound Name3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one
PubChem CID122490390
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one
SMILESC#CC(C#C)(C(=O)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C12H13F3O/c1-6-10(4,5)11(7-2,8-3)9(16)12(13,14)15/h2-3H,6H2,1,4-5H3
InChIKeyXGETUIFKBKYIPL-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one?
The IUPAC name of 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one (CID 122490390) is 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one.
What is the SMILES notation for 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one?
The canonical SMILES for 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one is C#CC(C#C)(C(=O)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one?
The InChIKey is XGETUIFKBKYIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-6-10(4,5)11(7-2,8-3)9(16)12(13,14)15/h2-3H,6H2,1,4-5H3.
What are the key properties of 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one?
3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one has a molecular weight of 230.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one is sourced from PubChem (CID 122490390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).