3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid

C10H14BFN2O — CID 123319266

IUPAC3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid
SMILESNB(O)C=CCNCc1ccc(F)cc1
InChIInChI=1S/C10H14BFN2O/c12-10-4-2-9(3-5-10)8-14-7-1-6-11(13)15/h1-6,14-15H,7-8,13H2
InChIKeyQBHOXVMDMSTMOJ-UHFFFAOYSA-N
MW208.05 g/mol
LogP0.45
Rot. Bonds5

About 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid

3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid (PubChem CID 123319266) has the molecular formula C10H14BFN2O and a molecular weight of 208.05 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid
PubChem CID123319266
Molecular FormulaC10H14BFN2O
Molecular Weight208.05 g/mol
Exact Mass208.12
IUPAC Name3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid
SMILESNB(O)C=CCNCc1ccc(F)cc1
InChIInChI=1S/C10H14BFN2O/c12-10-4-2-9(3-5-10)8-14-7-1-6-11(13)15/h1-6,14-15H,7-8,13H2
InChIKeyQBHOXVMDMSTMOJ-UHFFFAOYSA-N
XLogP0.45
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid (CID 123319266) is 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid is NB(O)C=CCNCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid?
The InChIKey is QBHOXVMDMSTMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BFN2O/c12-10-4-2-9(3-5-10)8-14-7-1-6-11(13)15/h1-6,14-15H,7-8,13H2.
What are the key properties of 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid?
3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid has a molecular weight of 208.05 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]prop-1-enylboronamidic acid is sourced from PubChem (CID 123319266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).