6,6-difluoro-3-(methylamino)hex-4-yn-2-one

C7H9F2NO — CID 90794576

IUPAC6,6-difluoro-3-(methylamino)hex-4-yn-2-one
SMILESCNC(C#CC(F)F)C(C)=O
InChIInChI=1S/C7H9F2NO/c1-5(11)6(10-2)3-4-7(8)9/h6-7,10H,1-2H3
InChIKeyJAALDLPKQSBRFJ-UHFFFAOYSA-N
MW161.15 g/mol
LogP0.43
Rot. Bonds2

About 6,6-difluoro-3-(methylamino)hex-4-yn-2-one

6,6-difluoro-3-(methylamino)hex-4-yn-2-one (PubChem CID 90794576) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 6,6-difluoro-3-(methylamino)hex-4-yn-2-one.

Molecular Properties

Compound Name6,6-difluoro-3-(methylamino)hex-4-yn-2-one
PubChem CID90794576
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name6,6-difluoro-3-(methylamino)hex-4-yn-2-one
SMILESCNC(C#CC(F)F)C(C)=O
InChIInChI=1S/C7H9F2NO/c1-5(11)6(10-2)3-4-7(8)9/h6-7,10H,1-2H3
InChIKeyJAALDLPKQSBRFJ-UHFFFAOYSA-N
XLogP0.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6,6-difluoro-3-(methylamino)hex-4-yn-2-one?
The IUPAC name of 6,6-difluoro-3-(methylamino)hex-4-yn-2-one (CID 90794576) is 6,6-difluoro-3-(methylamino)hex-4-yn-2-one.
What is the SMILES notation for 6,6-difluoro-3-(methylamino)hex-4-yn-2-one?
The canonical SMILES for 6,6-difluoro-3-(methylamino)hex-4-yn-2-one is CNC(C#CC(F)F)C(C)=O.
What is the InChIKey of 6,6-difluoro-3-(methylamino)hex-4-yn-2-one?
The InChIKey is JAALDLPKQSBRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-5(11)6(10-2)3-4-7(8)9/h6-7,10H,1-2H3.
What are the key properties of 6,6-difluoro-3-(methylamino)hex-4-yn-2-one?
6,6-difluoro-3-(methylamino)hex-4-yn-2-one has a molecular weight of 161.15 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-3-(methylamino)hex-4-yn-2-one is sourced from PubChem (CID 90794576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).