1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one

C12H17F2NO2 — CID 171517209

IUPAC1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one
SMILESCCC(C)C(=O)C#CC(F)(F)N1CCOCC1
InChIInChI=1S/C12H17F2NO2/c1-3-10(2)11(16)4-5-12(13,14)15-6-8-17-9-7-15/h10H,3,6-9H2,1-2H3
InChIKeyDBOKKQSVEIELNI-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.53
Rot. Bonds3

About 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one

1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one (PubChem CID 171517209) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one.

Molecular Properties

Compound Name1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one
PubChem CID171517209
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one
SMILESCCC(C)C(=O)C#CC(F)(F)N1CCOCC1
InChIInChI=1S/C12H17F2NO2/c1-3-10(2)11(16)4-5-12(13,14)15-6-8-17-9-7-15/h10H,3,6-9H2,1-2H3
InChIKeyDBOKKQSVEIELNI-UHFFFAOYSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.53
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 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one?
The IUPAC name of 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one (CID 171517209) is 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one.
What is the SMILES notation for 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one?
The canonical SMILES for 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one is CCC(C)C(=O)C#CC(F)(F)N1CCOCC1.
What is the InChIKey of 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one?
The InChIKey is DBOKKQSVEIELNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-3-10(2)11(16)4-5-12(13,14)15-6-8-17-9-7-15/h10H,3,6-9H2,1-2H3.
What are the key properties of 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one?
1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one has a molecular weight of 245.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-5-methyl-1-morpholin-4-ylhept-2-yn-4-one is sourced from PubChem (CID 171517209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).