6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one

C11H15F2NO2 — CID 158229009

IUPAC6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one
SMILESCC(C)C(=O)C#CC(F)(F)N1CCOCC1
InChIInChI=1S/C11H15F2NO2/c1-9(2)10(15)3-4-11(12,13)14-5-7-16-8-6-14/h9H,5-8H2,1-2H3
InChIKeyOJAVMTDYKSRMJZ-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.14
Rot. Bonds2

About 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one

6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one (PubChem CID 158229009) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one.

Molecular Properties

Compound Name6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one
PubChem CID158229009
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one
SMILESCC(C)C(=O)C#CC(F)(F)N1CCOCC1
InChIInChI=1S/C11H15F2NO2/c1-9(2)10(15)3-4-11(12,13)14-5-7-16-8-6-14/h9H,5-8H2,1-2H3
InChIKeyOJAVMTDYKSRMJZ-UHFFFAOYSA-N
XLogP1.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one?
The IUPAC name of 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one (CID 158229009) is 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one.
What is the SMILES notation for 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one?
The canonical SMILES for 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one is CC(C)C(=O)C#CC(F)(F)N1CCOCC1.
What is the InChIKey of 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one?
The InChIKey is OJAVMTDYKSRMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-9(2)10(15)3-4-11(12,13)14-5-7-16-8-6-14/h9H,5-8H2,1-2H3.
What are the key properties of 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one?
6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one has a molecular weight of 231.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one is sourced from PubChem (CID 158229009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).