difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate

C12H12BF2NO3 — CID 171855012

IUPACdifluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCNC(=CC(=O)c1ccc(C)cc1)C(=O)OB(F)F
InChIInChI=1S/C12H12BF2NO3/c1-8-3-5-9(6-4-8)11(17)7-10(16-2)12(18)19-13(14)15/h3-7,16H,1-2H3
InChIKeyGCFRMMNLNKGMES-UHFFFAOYSA-N
MW267.04 g/mol
LogP1.75
Rot. Bonds5

About difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate

difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate (PubChem CID 171855012) has the molecular formula C12H12BF2NO3 and a molecular weight of 267.04 g/mol. Its IUPAC name is difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namedifluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate
PubChem CID171855012
Molecular FormulaC12H12BF2NO3
Molecular Weight267.04 g/mol
Exact Mass267.09
IUPAC Namedifluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCNC(=CC(=O)c1ccc(C)cc1)C(=O)OB(F)F
InChIInChI=1S/C12H12BF2NO3/c1-8-3-5-9(6-4-8)11(17)7-10(16-2)12(18)19-13(14)15/h3-7,16H,1-2H3
InChIKeyGCFRMMNLNKGMES-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 51.75
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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Related Compounds

difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
3-(dimethylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 53395942
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 151197651
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
CID 11237338
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
2-[4-(4-methylphenoxy)phenyl]-2-oxoacetaldehyde
CID 153186343

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The IUPAC name of difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate (CID 171855012) is difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate is CNC(=CC(=O)c1ccc(C)cc1)C(=O)OB(F)F.
What is the InChIKey of difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The InChIKey is GCFRMMNLNKGMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF2NO3/c1-8-3-5-9(6-4-8)11(17)7-10(16-2)12(18)19-13(14)15/h3-7,16H,1-2H3.
What are the key properties of difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate?
difluoroboranyl 2-(methylamino)-4-(4-methylphenyl)-4-oxobut-2-enoate has a molecular weight of 267.04 g/mol, XLogP of 1.75, 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-(4-methylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 171855012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).