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

C13H19BFNO2 — CID 79710639

IUPAC[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCCCN1Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C13H19BFNO2/c1-10-4-2-3-5-16(10)9-11-6-12(14(17)18)8-13(15)7-11/h6-8,10,17-18H,2-5,9H2,1H3
InChIKeyWWJGOSCDQOPMJX-UHFFFAOYSA-N
MW251.11 g/mol
LogP0.88
Rot. Bonds3

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

[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 79710639) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID79710639
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCCCN1Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C13H19BFNO2/c1-10-4-2-3-5-16(10)9-11-6-12(14(17)18)8-13(15)7-11/h6-8,10,17-18H,2-5,9H2,1H3
InChIKeyWWJGOSCDQOPMJX-UHFFFAOYSA-N
XLogP0.88
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79709750
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970904
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid
CID 79700459
[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79710898
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79709395
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 114596163
[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 54970567
[3-fluoro-5-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]boronic acid
CID 99738102
[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 102966004
4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79710148
[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
CID 79700698
2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
CID 7444975

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid (CID 79710639) is [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid is CC1CCCCN1Cc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is WWJGOSCDQOPMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-10-4-2-3-5-16(10)9-11-6-12(14(17)18)8-13(15)7-11/h6-8,10,17-18H,2-5,9H2,1H3.
What are the key properties of [3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 251.11 g/mol, XLogP of 0.88, 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-methylpiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 79710639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).