[1-amino-2-(4-fluorophenyl)ethyl]boronic acid

C8H11BFNO2 — CID 129319389

IUPAC[1-amino-2-(4-fluorophenyl)ethyl]boronic acid
SMILESNC(Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C8H11BFNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,12-13H,5,11H2
InChIKeyFRAXJAASBRZNBB-UHFFFAOYSA-N
MW182.99 g/mol
LogP-0.29
Rot. Bonds3

About [1-amino-2-(4-fluorophenyl)ethyl]boronic acid

[1-amino-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 129319389) has the molecular formula C8H11BFNO2 and a molecular weight of 182.99 g/mol. Its IUPAC name is [1-amino-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[1-amino-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID129319389
Molecular FormulaC8H11BFNO2
Molecular Weight182.99 g/mol
Exact Mass183.09
IUPAC Name[1-amino-2-(4-fluorophenyl)ethyl]boronic acid
SMILESNC(Cc1ccc(F)cc1)B(O)O
InChIInChI=1S/C8H11BFNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,12-13H,5,11H2
InChIKeyFRAXJAASBRZNBB-UHFFFAOYSA-N
XLogP-0.29
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.99
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid
CID 129319392
2-amino-3-(4-fluorophenyl)propanenitrile
CID 45090820
(1R)-1,2-bis(4-fluorophenyl)ethanamine
CID 42058912
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
1-fluoro-2-(4-fluorophenyl)ethanol
CID 67526233
2-(4-fluorophenyl)-1-(2,4,5-trifluorophenyl)ethanamine
CID 103301785
1-(4-fluorophenyl)-4-methyl-3-propan-2-ylpentan-2-amine
CID 114282016
2-bromo-3-(4-fluorophenyl)propanamide
CID 75480645
(2S)-2-fluoro-3-(4-fluorophenyl)propan-1-ol
CID 101494276
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
[(2R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-fluorophenyl)propan-2-yl]boronic acid
CID 71563105
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [1-amino-2-(4-fluorophenyl)ethyl]boronic acid (CID 129319389) is [1-amino-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [1-amino-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [1-amino-2-(4-fluorophenyl)ethyl]boronic acid is NC(Cc1ccc(F)cc1)B(O)O.
What is the InChIKey of [1-amino-2-(4-fluorophenyl)ethyl]boronic acid?
The InChIKey is FRAXJAASBRZNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BFNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,12-13H,5,11H2.
What are the key properties of [1-amino-2-(4-fluorophenyl)ethyl]boronic acid?
[1-amino-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 182.99 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 129319389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).