difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate

C11H10BF2NO3 — CID 171855005

IUPACdifluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
SMILESCNC(=CC(=O)c1ccccc1)C(=O)OB(F)F
InChIInChI=1S/C11H10BF2NO3/c1-15-9(11(17)18-12(13)14)7-10(16)8-5-3-2-4-6-8/h2-7,15H,1H3
InChIKeyUETNUNGGTFGLND-UHFFFAOYSA-N
MW253.01 g/mol
LogP1.44
Rot. Bonds5

About difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate

difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate (PubChem CID 171855005) has the molecular formula C11H10BF2NO3 and a molecular weight of 253.01 g/mol. Its IUPAC name is difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate.

Molecular Properties

Compound Namedifluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
PubChem CID171855005
Molecular FormulaC11H10BF2NO3
Molecular Weight253.01 g/mol
Exact Mass253.07
IUPAC Namedifluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
SMILESCNC(=CC(=O)c1ccccc1)C(=O)OB(F)F
InChIInChI=1S/C11H10BF2NO3/c1-15-9(11(17)18-12(13)14)7-10(16)8-5-3-2-4-6-8/h2-7,15H,1H3
InChIKeyUETNUNGGTFGLND-UHFFFAOYSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.01
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate?
The IUPAC name of difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate (CID 171855005) is difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate.
What is the SMILES notation for difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate?
The canonical SMILES for difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate is CNC(=CC(=O)c1ccccc1)C(=O)OB(F)F.
What is the InChIKey of difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate?
The InChIKey is UETNUNGGTFGLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BF2NO3/c1-15-9(11(17)18-12(13)14)7-10(16)8-5-3-2-4-6-8/h2-7,15H,1H3.
What are the key properties of difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate?
difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate has a molecular weight of 253.01 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate is sourced from PubChem (CID 171855005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).