[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid

C8H8BF2N3O3 — CID 168531850

IUPAC[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid
SMILESNC(=O)NN=Cc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C8H8BF2N3O3/c10-6-4(3-13-14-8(12)15)1-2-5(7(6)11)9(16)17/h1-3,16-17H,(H3,12,14,15)
InChIKeyJUHMYYPXGYODCX-UHFFFAOYSA-N
MW242.98 g/mol
LogP-1.35
Rot. Bonds3

About [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid

[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid (PubChem CID 168531850) has the molecular formula C8H8BF2N3O3 and a molecular weight of 242.98 g/mol. Its IUPAC name is [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid
PubChem CID168531850
Molecular FormulaC8H8BF2N3O3
Molecular Weight242.98 g/mol
Exact Mass243.06
IUPAC Name[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid
SMILESNC(=O)NN=Cc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C8H8BF2N3O3/c10-6-4(3-13-14-8(12)15)1-2-5(7(6)11)9(16)17/h1-3,16-17H,(H3,12,14,15)
InChIKeyJUHMYYPXGYODCX-UHFFFAOYSA-N
XLogP-1.35
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.98
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-chloro-2,4-difluorophenyl)methylideneamino]urea
CID 168531838
[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
CID 168533678
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533631
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[(E)-(5-fluoro-2-methylphenyl)methylideneamino]urea
CID 103942661
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588
[(2-fluoro-4-methylsulfonylphenyl)methylideneamino]urea
CID 168534018
[(2,3,6-trifluorophenyl)methylideneamino]urea
CID 168531688
[(2,4-difluoro-5-methylphenyl)methylideneamino]urea
CID 168532545
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
[[2-(bromomethyl)-4-fluorophenyl]methylideneamino]urea
CID 168533953

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid?
The IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid (CID 168531850) is [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid.
What is the SMILES notation for [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid?
The canonical SMILES for [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid is NC(=O)NN=Cc1ccc(B(O)O)c(F)c1F.
What is the InChIKey of [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid?
The InChIKey is JUHMYYPXGYODCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF2N3O3/c10-6-4(3-13-14-8(12)15)1-2-5(7(6)11)9(16)17/h1-3,16-17H,(H3,12,14,15).
What are the key properties of [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid?
[4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid has a molecular weight of 242.98 g/mol, XLogP of -1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamoylhydrazinylidene)methyl]-2,3-difluorophenyl]boronic acid is sourced from PubChem (CID 168531850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).