5,5-difluoronon-2-yn-4-one

C9H12F2O — CID 123940626

IUPAC5,5-difluoronon-2-yn-4-one
SMILESCC#CC(=O)C(F)(F)CCCC
InChIInChI=1S/C9H12F2O/c1-3-5-7-9(10,11)8(12)6-4-2/h3,5,7H2,1-2H3
InChIKeyZOQGQYOSESZACP-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.40
Rot. Bonds4

About 5,5-difluoronon-2-yn-4-one

5,5-difluoronon-2-yn-4-one (PubChem CID 123940626) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 5,5-difluoronon-2-yn-4-one.

Molecular Properties

Compound Name5,5-difluoronon-2-yn-4-one
PubChem CID123940626
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name5,5-difluoronon-2-yn-4-one
SMILESCC#CC(=O)C(F)(F)CCCC
InChIInChI=1S/C9H12F2O/c1-3-5-7-9(10,11)8(12)6-4-2/h3,5,7H2,1-2H3
InChIKeyZOQGQYOSESZACP-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-8-methyldodec-2-yne-4,7-dione
CID 174356773
2,2-difluoroheptanoic acid
CID 14928309
5,5-difluorodecan-4-one
CID 137420614
5,5-difluorononane
CID 21410163
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
pentane;2,2,2-trifluoroacetic acid
CID 161039566
5,7-dihydroxy-5,7-bis(2,2,2-trifluoroethyl)undecan-6-one
CID 139651146
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
iron(3+);1,1,1-trifluoropentane
CID 161198772
1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
CID 11118722
(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
CID 175397568

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoronon-2-yn-4-one?
The IUPAC name of 5,5-difluoronon-2-yn-4-one (CID 123940626) is 5,5-difluoronon-2-yn-4-one.
What is the SMILES notation for 5,5-difluoronon-2-yn-4-one?
The canonical SMILES for 5,5-difluoronon-2-yn-4-one is CC#CC(=O)C(F)(F)CCCC.
What is the InChIKey of 5,5-difluoronon-2-yn-4-one?
The InChIKey is ZOQGQYOSESZACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-3-5-7-9(10,11)8(12)6-4-2/h3,5,7H2,1-2H3.
What are the key properties of 5,5-difluoronon-2-yn-4-one?
5,5-difluoronon-2-yn-4-one has a molecular weight of 174.19 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoronon-2-yn-4-one is sourced from PubChem (CID 123940626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).