[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid

C12H19BFNO3 — CID 54970679

IUPAC[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
SMILESCCN(CCOC)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H19BFNO3/c1-3-15(6-7-18-2)9-10-4-5-11(13(16)17)8-12(10)14/h4-5,8,16-17H,3,6-7,9H2,1-2H3
InChIKeyYWIPAXWLWKRCDV-UHFFFAOYSA-N
MW255.10 g/mol
LogP-0.03
Rot. Bonds7

About [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid

[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid (PubChem CID 54970679) has the molecular formula C12H19BFNO3 and a molecular weight of 255.10 g/mol. Its IUPAC name is [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
PubChem CID54970679
Molecular FormulaC12H19BFNO3
Molecular Weight255.10 g/mol
Exact Mass255.14
IUPAC Name[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
SMILESCCN(CCOC)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H19BFNO3/c1-3-15(6-7-18-2)9-10-4-5-11(13(16)17)8-12(10)14/h4-5,8,16-17H,3,6-7,9H2,1-2H3
InChIKeyYWIPAXWLWKRCDV-UHFFFAOYSA-N
XLogP-0.03
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970862
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2-methoxyethanamine
CID 114859388
4-[[ethyl(2-methoxyethyl)amino]methyl]-2-fluorophenol
CID 107694004
[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970430
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 43588490
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
2-[[ethyl(2-methoxyethyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994528
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-methoxyaniline
CID 107208306
4-bromo-2-[[ethyl(2-methoxyethyl)amino]methyl]phenol
CID 79038153
N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 102876148

Frequently Asked Questions

What is the IUPAC name of [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid (CID 54970679) is [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid is CCN(CCOC)Cc1ccc(B(O)O)cc1F.
What is the InChIKey of [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid?
The InChIKey is YWIPAXWLWKRCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BFNO3/c1-3-15(6-7-18-2)9-10-4-5-11(13(16)17)8-12(10)14/h4-5,8,16-17H,3,6-7,9H2,1-2H3.
What are the key properties of [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid?
[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid has a molecular weight of 255.10 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 54970679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).