[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid

C12H19BFNO2 — CID 54970862

IUPAC[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid
SMILESCCCN(CC)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H19BFNO2/c1-3-7-15(4-2)9-10-5-6-11(13(16)17)8-12(10)14/h5-6,8,16-17H,3-4,7,9H2,1-2H3
InChIKeyOLINSWMQEKYQIV-UHFFFAOYSA-N
MW239.10 g/mol
LogP0.74
Rot. Bonds6

About [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid

[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid (PubChem CID 54970862) has the molecular formula C12H19BFNO2 and a molecular weight of 239.10 g/mol. Its IUPAC name is [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid
PubChem CID54970862
Molecular FormulaC12H19BFNO2
Molecular Weight239.10 g/mol
Exact Mass239.15
IUPAC Name[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid
SMILESCCCN(CC)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H19BFNO2/c1-3-7-15(4-2)9-10-5-6-11(13(16)17)8-12(10)14/h5-6,8,16-17H,3-4,7,9H2,1-2H3
InChIKeyOLINSWMQEKYQIV-UHFFFAOYSA-N
XLogP0.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970679
[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970430
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970476
[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid
CID 63865557
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
2-[[ethyl(propyl)amino]methyl]-6-fluorophenol
CID 112616084
N-ethyl-N-[(2-fluoro-4-iodophenyl)methyl]ethanamine
CID 90022808
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
CID 62021395
N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 102876148
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102878826

Frequently Asked Questions

What is the IUPAC name of [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid (CID 54970862) is [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid is CCCN(CC)Cc1ccc(B(O)O)cc1F.
What is the InChIKey of [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid?
The InChIKey is OLINSWMQEKYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BFNO2/c1-3-7-15(4-2)9-10-5-6-11(13(16)17)8-12(10)14/h5-6,8,16-17H,3-4,7,9H2,1-2H3.
What are the key properties of [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid?
[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid has a molecular weight of 239.10 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 54970862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).