[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid

C13H21BFNO2 — CID 54970430

IUPAC[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
SMILESCCCCCN(C)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C13H21BFNO2/c1-3-4-5-8-16(2)10-11-6-7-12(14(17)18)9-13(11)15/h6-7,9,17-18H,3-5,8,10H2,1-2H3
InChIKeyPAJHQWBHEMSYSP-UHFFFAOYSA-N
MW253.13 g/mol
LogP1.13
Rot. Bonds7

About [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid

[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid (PubChem CID 54970430) has the molecular formula C13H21BFNO2 and a molecular weight of 253.13 g/mol. Its IUPAC name is [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
PubChem CID54970430
Molecular FormulaC13H21BFNO2
Molecular Weight253.13 g/mol
Exact Mass253.16
IUPAC Name[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
SMILESCCCCCN(C)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C13H21BFNO2/c1-3-4-5-8-16(2)10-11-6-7-12(14(17)18)9-13(11)15/h6-7,9,17-18H,3-5,8,10H2,1-2H3
InChIKeyPAJHQWBHEMSYSP-UHFFFAOYSA-N
XLogP1.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid (CID 54970430) is [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid is CCCCCN(C)Cc1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
The InChIKey is PAJHQWBHEMSYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BFNO2/c1-3-4-5-8-16(2)10-11-6-7-12(14(17)18)9-13(11)15/h6-7,9,17-18H,3-5,8,10H2,1-2H3.
What are the key properties of [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid?
[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid has a molecular weight of 253.13 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54970430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).