6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one

C9H13F2NO — CID 158229007

IUPAC6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one
SMILESCC(C)C(=O)C#CC(F)(F)N(C)C
InChIInChI=1S/C9H13F2NO/c1-7(2)8(13)5-6-9(10,11)12(3)4/h7H,1-4H3
InChIKeyKFHJOBFEGCHLDI-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.37
Rot. Bonds2

About 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one

6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one (PubChem CID 158229007) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one.

Molecular Properties

Compound Name6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one
PubChem CID158229007
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one
SMILESCC(C)C(=O)C#CC(F)(F)N(C)C
InChIInChI=1S/C9H13F2NO/c1-7(2)8(13)5-6-9(10,11)12(3)4/h7H,1-4H3
InChIKeyKFHJOBFEGCHLDI-UHFFFAOYSA-N
XLogP1.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one?
The IUPAC name of 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one (CID 158229007) is 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one.
What is the SMILES notation for 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one?
The canonical SMILES for 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one is CC(C)C(=O)C#CC(F)(F)N(C)C.
What is the InChIKey of 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one?
The InChIKey is KFHJOBFEGCHLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-7(2)8(13)5-6-9(10,11)12(3)4/h7H,1-4H3.
What are the key properties of 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one?
6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one has a molecular weight of 189.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one is sourced from PubChem (CID 158229007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).