[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid

C13H21BFNO3 — CID 82961102

IUPAC[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCOCCN(Cc1cc(F)cc(B(O)O)c1)C(C)C
InChIInChI=1S/C13H21BFNO3/c1-10(2)16(4-5-19-3)9-11-6-12(14(17)18)8-13(15)7-11/h6-8,10,17-18H,4-5,9H2,1-3H3
InChIKeyDUJFCEXWTAHIJO-UHFFFAOYSA-N
MW269.12 g/mol
LogP0.36
Rot. Bonds7

About [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid

[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 82961102) has the molecular formula C13H21BFNO3 and a molecular weight of 269.12 g/mol. Its IUPAC name is [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID82961102
Molecular FormulaC13H21BFNO3
Molecular Weight269.12 g/mol
Exact Mass269.16
IUPAC Name[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCOCCN(Cc1cc(F)cc(B(O)O)c1)C(C)C
InChIInChI=1S/C13H21BFNO3/c1-10(2)16(4-5-19-3)9-11-6-12(14(17)18)8-13(15)7-11/h6-8,10,17-18H,4-5,9H2,1-3H3
InChIKeyDUJFCEXWTAHIJO-UHFFFAOYSA-N
XLogP0.36
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 50.36
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

[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79710876
[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
CID 79710580
[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
CID 79699986
N-[(3-bromo-5-fluorophenyl)methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 79673320
3-fluoro-5-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 112646083
2-fluoro-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]aniline
CID 82948357
N'-[(3,5-difluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 105402796
[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid
CID 79710210
[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid
CID 79710128
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105403745
[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79706933
N-(2-methoxyethyl)-N-[(4-trimethylsilylphenyl)methyl]propan-2-amine
CID 103438491

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid (CID 82961102) is [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid is COCCN(Cc1cc(F)cc(B(O)O)c1)C(C)C.
What is the InChIKey of [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is DUJFCEXWTAHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BFNO3/c1-10(2)16(4-5-19-3)9-11-6-12(14(17)18)8-13(15)7-11/h6-8,10,17-18H,4-5,9H2,1-3H3.
What are the key properties of [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid?
[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 269.12 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 82961102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).