[5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid

C9H9BFNO3 — CID 86053121

IUPAC[5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1ccc(F)cc1B(O)O
InChIInChI=1S/C9H9BFNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h2-5,14-15H,1H2,(H,12,13)
InChIKeyIZIIZWRTUPWWLE-UHFFFAOYSA-N
MW208.99 g/mol
LogP-0.37
Rot. Bonds3

About [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid

[5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 86053121) has the molecular formula C9H9BFNO3 and a molecular weight of 208.99 g/mol. Its IUPAC name is [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID86053121
Molecular FormulaC9H9BFNO3
Molecular Weight208.99 g/mol
Exact Mass209.07
IUPAC Name[5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1ccc(F)cc1B(O)O
InChIInChI=1S/C9H9BFNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h2-5,14-15H,1H2,(H,12,13)
InChIKeyIZIIZWRTUPWWLE-UHFFFAOYSA-N
XLogP-0.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)prop-2-enamide
CID 23202681
CID 177364720
CID 177364720
(2-acetamido-4-fluorophenyl)boronic acid
CID 67417206
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
N-(4-fluoro-2-formylphenyl)acetamide
CID 84768300
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 43425771
N-(4-bromo-2-methylphenyl)prop-2-enamide
CID 43134251
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
N-(2-bromo-4-fluorophenyl)-3-methylbut-2-enamide
CID 43134331
N-(3-methoxy-2,4-dimethylphenyl)prop-2-enamide
CID 43696159

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid (CID 86053121) is [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1ccc(F)cc1B(O)O.
What is the InChIKey of [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is IZIIZWRTUPWWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BFNO3/c1-2-9(13)12-8-4-3-6(11)5-7(8)10(14)15/h2-5,14-15H,1H2,(H,12,13).
What are the key properties of [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid?
[5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 208.99 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 86053121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).