[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid

C12H11BClF4NO3 — CID 139658887

IUPAC[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid
SMILESC=C(C)C(=O)Nc1cccc(B(O)O)c1C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H11BClF4NO3/c1-6(2)10(20)19-8-5-3-4-7(13(21)22)9(8)11(15,16)12(14,17)18/h3-5,21-22H,1H2,2H3,(H,19,20)
InChIKeyKGARVJWQNHVYEY-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.80
Rot. Bonds5

About [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid

[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid (PubChem CID 139658887) has the molecular formula C12H11BClF4NO3 and a molecular weight of 339.48 g/mol. Its IUPAC name is [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid
PubChem CID139658887
Molecular FormulaC12H11BClF4NO3
Molecular Weight339.48 g/mol
Exact Mass339.05
IUPAC Name[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid
SMILESC=C(C)C(=O)Nc1cccc(B(O)O)c1C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H11BClF4NO3/c1-6(2)10(20)19-8-5-3-4-7(13(21)22)9(8)11(15,16)12(14,17)18/h3-5,21-22H,1H2,2H3,(H,19,20)
InChIKeyKGARVJWQNHVYEY-UHFFFAOYSA-N
XLogP1.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid
CID 67881078
[3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
CID 139621603
[3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
CID 139621637
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid
CID 67067513
N-(2-formylphenyl)-2-methylprop-2-enamide
CID 154120209
[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid
CID 139621750
[5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid
CID 139621761
N-(2-ethylphenyl)-2-methylprop-2-enamide
CID 54544779
[5-(2-methylprop-2-enoylamino)naphthalen-1-yl]azanium
CID 140585854
2-methyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 86076819
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid (CID 139658887) is [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid is C=C(C)C(=O)Nc1cccc(B(O)O)c1C(F)(F)C(F)(F)Cl.
What is the InChIKey of [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid?
The InChIKey is KGARVJWQNHVYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BClF4NO3/c1-6(2)10(20)19-8-5-3-4-7(13(21)22)9(8)11(15,16)12(14,17)18/h3-5,21-22H,1H2,2H3,(H,19,20).
What are the key properties of [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid?
[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid has a molecular weight of 339.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 139658887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).