N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid

C8H12BFN2O — CID 158241430

IUPACN-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1cc(F)ccc1N
InChIInChI=1S/C8H12BFN2O/c1-9(13)12(2)8-5-6(10)3-4-7(8)11/h3-5,13H,11H2,1-2H3
InChIKeyJRRKIYLFFINURK-UHFFFAOYSA-N
MW182.01 g/mol
LogP0.95
Rot. Bonds2

About N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid

N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid (PubChem CID 158241430) has the molecular formula C8H12BFN2O and a molecular weight of 182.01 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid
PubChem CID158241430
Molecular FormulaC8H12BFN2O
Molecular Weight182.01 g/mol
Exact Mass182.10
IUPAC NameN-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1cc(F)ccc1N
InChIInChI=1S/C8H12BFN2O/c1-9(13)12(2)8-5-6(10)3-4-7(8)11/h3-5,13H,11H2,1-2H3
InChIKeyJRRKIYLFFINURK-UHFFFAOYSA-N
XLogP0.95
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid?
The IUPAC name of N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid (CID 158241430) is N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid is CB(O)N(C)c1cc(F)ccc1N.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid?
The InChIKey is JRRKIYLFFINURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BFN2O/c1-9(13)12(2)8-5-6(10)3-4-7(8)11/h3-5,13H,11H2,1-2H3.
What are the key properties of N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid?
N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid has a molecular weight of 182.01 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-N-dimethylboronamidic acid is sourced from PubChem (CID 158241430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).