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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Related Compounds

6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one
CID 158229009
6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one
CID 156737087
6-chloro-2-methylhept-4-yn-3-one
CID 10583066
(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one
CID 156888521
2-(dimethylsulfamoyl)-2,2-difluoro-N,N-dimethylacetamide
CID 121234956
1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one
CID 170055413
[1-(dimethylamino)-1-hydroxyethyl] 2-methylpropanoate
CID 153181636
2,5-dimethyl-4-(trifluoromethyl)hexan-3-one
CID 157057366
2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 60770828
(4S)-4-tert-butyl-N,N,4,6-tetramethyl-5-oxohept-2-ynamide
CID 126562552
2-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]acetic acid
CID 103371484
methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate
CID 103372172

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).