[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid

C16H25BFNO2 — CID 62091617

IUPAC[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCC(C)(C)C1CCN(Cc2ccc(F)cc2B(O)O)CC1
InChIInChI=1S/C16H25BFNO2/c1-16(2,3)13-6-8-19(9-7-13)11-12-4-5-14(18)10-15(12)17(20)21/h4-5,10,13,20-21H,6-9,11H2,1-3H3
InChIKeyBGTHKZPEUARKCS-UHFFFAOYSA-N
MW293.19 g/mol
LogP1.76
Rot. Bonds3

About [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid

[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid (PubChem CID 62091617) has the molecular formula C16H25BFNO2 and a molecular weight of 293.19 g/mol. Its IUPAC name is [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
PubChem CID62091617
Molecular FormulaC16H25BFNO2
Molecular Weight293.19 g/mol
Exact Mass293.20
IUPAC Name[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCC(C)(C)C1CCN(Cc2ccc(F)cc2B(O)O)CC1
InChIInChI=1S/C16H25BFNO2/c1-16(2,3)13-6-8-19(9-7-13)11-12-4-5-14(18)10-15(12)17(20)21/h4-5,10,13,20-21H,6-9,11H2,1-3H3
InChIKeyBGTHKZPEUARKCS-UHFFFAOYSA-N
XLogP1.76
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 51.76
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

[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970709
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
CID 54970474
[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 103537516
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine
CID 176872369
[3-[(4-tert-butylpiperidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107113344
3-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluoropyridine
CID 70894132
2-(4-tert-butylpiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62091099
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
3-amino-4-[(4-tert-butylpiperidin-1-yl)methyl]benzamide
CID 62089139

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid (CID 62091617) is [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid is CC(C)(C)C1CCN(Cc2ccc(F)cc2B(O)O)CC1.
What is the InChIKey of [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is BGTHKZPEUARKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BFNO2/c1-16(2,3)13-6-8-19(9-7-13)11-12-4-5-14(18)10-15(12)17(20)21/h4-5,10,13,20-21H,6-9,11H2,1-3H3.
What are the key properties of [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 293.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 62091617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).