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

C13H19BFNO2 — CID 54970476

IUPAC[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
SMILESCN(Cc1ccc(B(O)O)cc1F)C1CCCC1
InChIInChI=1S/C13H19BFNO2/c1-16(12-4-2-3-5-12)9-10-6-7-11(14(17)18)8-13(10)15/h6-8,12,17-18H,2-5,9H2,1H3
InChIKeyBOANXWKJWUWGBA-UHFFFAOYSA-N
MW251.11 g/mol
LogP0.88
Rot. Bonds4

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

[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid (PubChem CID 54970476) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
PubChem CID54970476
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
SMILESCN(Cc1ccc(B(O)O)cc1F)C1CCCC1
InChIInChI=1S/C13H19BFNO2/c1-16(12-4-2-3-5-12)9-10-6-7-11(14(17)18)8-13(10)15/h6-8,12,17-18H,2-5,9H2,1H3
InChIKeyBOANXWKJWUWGBA-UHFFFAOYSA-N
XLogP0.88
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 50.88
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

N-[(4-amino-2-fluorophenyl)methyl]-N-methylcycloheptanamine
CID 64768656
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid
CID 63865557
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970430
[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970862
[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid
CID 63164778
2-[[cyclohexyl(methyl)amino]methyl]-6-fluorophenol
CID 112616052
3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 64768070
[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970679
N-[[5-(ethylaminomethyl)-2-fluorophenyl]methyl]-N-methylcycloheptanamine
CID 107454386
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid (CID 54970476) is [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid is CN(Cc1ccc(B(O)O)cc1F)C1CCCC1.
What is the InChIKey of [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid?
The InChIKey is BOANXWKJWUWGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-16(12-4-2-3-5-12)9-10-6-7-11(14(17)18)8-13(10)15/h6-8,12,17-18H,2-5,9H2,1H3.
What are the key properties of [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid?
[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid has a molecular weight of 251.11 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 54970476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).