acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid

C11H15BFNO6 — CID 175255981

IUPACacetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid
SMILESC/N=C/C(=O)O.CC(=O)O.OB(O)c1ccc(F)cc1
InChIInChI=1S/C6H6BFO2.C3H5NO2.C2H4O2/c8-6-3-1-5(2-4-6)7(9)10;1-4-2-3(5)6;1-2(3)4/h1-4,9-10H;2H,1H3,(H,5,6);1H3,(H,3,4)/b;4-2+;
InChIKeyAZENXVUDMOLGOJ-ADXGFCJISA-N
MW287.05 g/mol
LogP-0.63
Rot. Bonds2

About acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid

acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid (PubChem CID 175255981) has the molecular formula C11H15BFNO6 and a molecular weight of 287.05 g/mol. Its IUPAC name is acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid.

Molecular Properties

Compound Nameacetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid
PubChem CID175255981
Molecular FormulaC11H15BFNO6
Molecular Weight287.05 g/mol
Exact Mass287.10
IUPAC Nameacetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid
SMILESC/N=C/C(=O)O.CC(=O)O.OB(O)c1ccc(F)cc1
InChIInChI=1S/C6H6BFO2.C3H5NO2.C2H4O2/c8-6-3-1-5(2-4-6)7(9)10;1-4-2-3(5)6;1-2(3)4/h1-4,9-10H;2H,1H3,(H,5,6);1H3,(H,3,4)/b;4-2+;
InChIKeyAZENXVUDMOLGOJ-ADXGFCJISA-N
XLogP-0.63
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-methyliminoacetic acid
CID 87702194
phenylboronic acid;propan-2-one
CID 175374589
2-N-(4-fluorophenyl)-1-N-methylpropane-1,2-diimine
CID 90919854
(4-acetylphenyl)boronic acid;molecular hydrogen
CID 143678764
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
(7-fluoronaphthalen-2-yl)boronic acid
CID 22240184
[4-(2-oxopropyl)phenyl]boronic acid
CID 74788275
acetic acid;1,3,5-trifluorobenzene
CID 162178148
(E)-but-2-enedioic acid;4-fluorobenzamide
CID 69010186
[4-(2-hydroxypropanoyl)phenyl]boronic acid
CID 88984191

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid?
The IUPAC name of acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid (CID 175255981) is acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid.
What is the SMILES notation for acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid?
The canonical SMILES for acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid is C/N=C/C(=O)O.CC(=O)O.OB(O)c1ccc(F)cc1.
What is the InChIKey of acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid?
The InChIKey is AZENXVUDMOLGOJ-ADXGFCJISA-N. The full InChI is InChI=1S/C6H6BFO2.C3H5NO2.C2H4O2/c8-6-3-1-5(2-4-6)7(9)10;1-4-2-3(5)6;1-2(3)4/h1-4,9-10H;2H,1H3,(H,5,6);1H3,(H,3,4)/b;4-2+;.
What are the key properties of acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid?
acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid has a molecular weight of 287.05 g/mol, XLogP of -0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4-fluorophenyl)boronic acid;2-methyliminoacetic acid is sourced from PubChem (CID 175255981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).