[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid

C13H19BFNO2 — CID 54970471

IUPAC[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1CN1CCCCCC1
InChIInChI=1S/C13H19BFNO2/c15-12-6-5-11(13(9-12)14(17)18)10-16-7-3-1-2-4-8-16/h5-6,9,17-18H,1-4,7-8,10H2
InChIKeyDZAQTIRKWCHQBN-UHFFFAOYSA-N
MW251.11 g/mol
LogP0.88
Rot. Bonds3

About [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid

[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid (PubChem CID 54970471) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
PubChem CID54970471
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1CN1CCCCCC1
InChIInChI=1S/C13H19BFNO2/c15-12-6-5-11(13(9-12)14(17)18)10-16-7-3-1-2-4-8-16/h5-6,9,17-18H,1-4,7-8,10H2
InChIKeyDZAQTIRKWCHQBN-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

[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
CID 54970474
[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970709
[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 62091617
[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methanamine
CID 64768327
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]boronic acid
CID 75485818
[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 103537516
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
[5-fluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 63288576
1-[(2-bromo-5-fluorophenyl)methyl]piperidine
CID 137320857
1-[(2-bromo-5-fluorophenyl)methyl]azepane
CID 146004203
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid?
The IUPAC name of [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid (CID 54970471) is [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid.
What is the SMILES notation for [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid?
The canonical SMILES for [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid is OB(O)c1cc(F)ccc1CN1CCCCCC1.
What is the InChIKey of [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid?
The InChIKey is DZAQTIRKWCHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c15-12-6-5-11(13(9-12)14(17)18)10-16-7-3-1-2-4-8-16/h5-6,9,17-18H,1-4,7-8,10H2.
What are the key properties of [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid?
[2-(azepan-1-ylmethyl)-5-fluorophenyl]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 [2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid is sourced from PubChem (CID 54970471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).