[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid

C8H10BFN4O2 — CID 168592502

IUPAC[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid
SMILESNC(N)=NN=Cc1c(F)cccc1B(O)O
InChIInChI=1S/C8H10BFN4O2/c10-7-3-1-2-6(9(15)16)5(7)4-13-14-8(11)12/h1-4,15-16H,(H4,11,12,14)
InChIKeyKDYOYALOINBQMD-UHFFFAOYSA-N
MW224.00 g/mol
LogP-1.89
Rot. Bonds3

About [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid

[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid (PubChem CID 168592502) has the molecular formula C8H10BFN4O2 and a molecular weight of 224.00 g/mol. Its IUPAC name is [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid
PubChem CID168592502
Molecular FormulaC8H10BFN4O2
Molecular Weight224.00 g/mol
Exact Mass224.09
IUPAC Name[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid
SMILESNC(N)=NN=Cc1c(F)cccc1B(O)O
InChIInChI=1S/C8H10BFN4O2/c10-7-3-1-2-6(9(15)16)5(7)4-13-14-8(11)12/h1-4,15-16H,(H4,11,12,14)
InChIKeyKDYOYALOINBQMD-UHFFFAOYSA-N
XLogP-1.89
TPSA117.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.00
LogP ≤ 5-1.89
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-[(2-fluoro-6-methylphenyl)methylideneamino]guanidine
CID 146217414
2-[(2,6-dimethylphenyl)methylideneamino]guanidine
CID 72725816
acetic acid;2-[(2-fluoro-6-nitrophenyl)methylideneamino]guanidine
CID 146217275
2-[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]guanidine
CID 168591129
acetic acid;2-[(2,3-difluorophenyl)methylideneamino]guanidine
CID 66841721
2-[2-[(2-borono-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619842
2-[(5-fluoro-1-benzofuran-4-yl)methylideneamino]guanidine
CID 168591815
[3-fluoro-2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172924507
2-[[3-(3-fluorophenyl)phenyl]methylideneamino]guanidine
CID 168590584
2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine
CID 168592496
methyl N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 6850944
2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine
CID 172981677

Frequently Asked Questions

What is the IUPAC name of [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid (CID 168592502) is [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid is NC(N)=NN=Cc1c(F)cccc1B(O)O.
What is the InChIKey of [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid?
The InChIKey is KDYOYALOINBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BFN4O2/c10-7-3-1-2-6(9(15)16)5(7)4-13-14-8(11)12/h1-4,15-16H,(H4,11,12,14).
What are the key properties of [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid?
[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid has a molecular weight of 224.00 g/mol, XLogP of -1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 168592502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).