[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid

C15H23BFNO2 — CID 114596163

IUPAC[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CC(C)C(C)N(Cc2cc(F)cc(B(O)O)c2)C1
InChIInChI=1S/C15H23BFNO2/c1-10-4-11(2)12(3)18(8-10)9-13-5-14(16(19)20)7-15(17)6-13/h5-7,10-12,19-20H,4,8-9H2,1-3H3
InChIKeyOIMMCOUTEFDJDO-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.37
Rot. Bonds3

About [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid

[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 114596163) has the molecular formula C15H23BFNO2 and a molecular weight of 279.16 g/mol. Its IUPAC name is [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID114596163
Molecular FormulaC15H23BFNO2
Molecular Weight279.16 g/mol
Exact Mass279.18
IUPAC Name[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CC(C)C(C)N(Cc2cc(F)cc(B(O)O)c2)C1
InChIInChI=1S/C15H23BFNO2/c1-10-4-11(2)12(3)18(8-10)9-13-5-14(16(19)20)7-15(17)6-13/h5-7,10-12,19-20H,4,8-9H2,1-3H3
InChIKeyOIMMCOUTEFDJDO-UHFFFAOYSA-N
XLogP1.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.37
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

[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 114592305
3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114597359
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79710898
[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79709750
[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 102966004
4-fluoro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 103275846
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
CID 79700698
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
1-(3,5-difluorophenyl)-3-(2,3,5-trimethylpiperidin-1-yl)propan-1-ol
CID 114596868
3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 114596190

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid (CID 114596163) is [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid is CC1CC(C)C(C)N(Cc2cc(F)cc(B(O)O)c2)C1.
What is the InChIKey of [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is OIMMCOUTEFDJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFNO2/c1-10-4-11(2)12(3)18(8-10)9-13-5-14(16(19)20)7-15(17)6-13/h5-7,10-12,19-20H,4,8-9H2,1-3H3.
What are the key properties of [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid?
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 279.16 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 114596163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).