[2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid

C14H22BFN2O4 — CID 145427683

IUPAC[2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid
SMILESNCCCCCCNC(=O)C(F)c1ccccc1OB(O)O
InChIInChI=1S/C14H22BFN2O4/c16-13(14(19)18-10-6-2-1-5-9-17)11-7-3-4-8-12(11)22-15(20)21/h3-4,7-8,13,20-21H,1-2,5-6,9-10,17H2,(H,18,19)
InChIKeyJDOUHXQYDWHJNL-UHFFFAOYSA-N
MW312.15 g/mol
LogP0.68
Rot. Bonds10

About [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid

[2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid (PubChem CID 145427683) has the molecular formula C14H22BFN2O4 and a molecular weight of 312.15 g/mol. Its IUPAC name is [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid
PubChem CID145427683
Molecular FormulaC14H22BFN2O4
Molecular Weight312.15 g/mol
Exact Mass312.17
IUPAC Name[2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid
SMILESNCCCCCCNC(=O)C(F)c1ccccc1OB(O)O
InChIInChI=1S/C14H22BFN2O4/c16-13(14(19)18-10-6-2-1-5-9-17)11-7-3-4-8-12(11)22-15(20)21/h3-4,7-8,13,20-21H,1-2,5-6,9-10,17H2,(H,18,19)
InChIKeyJDOUHXQYDWHJNL-UHFFFAOYSA-N
XLogP0.68
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid?
The IUPAC name of [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid (CID 145427683) is [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid.
What is the SMILES notation for [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid?
The canonical SMILES for [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid is NCCCCCCNC(=O)C(F)c1ccccc1OB(O)O.
What is the InChIKey of [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid?
The InChIKey is JDOUHXQYDWHJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFN2O4/c16-13(14(19)18-10-6-2-1-5-9-17)11-7-3-4-8-12(11)22-15(20)21/h3-4,7-8,13,20-21H,1-2,5-6,9-10,17H2,(H,18,19).
What are the key properties of [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid?
[2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid has a molecular weight of 312.15 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(6-aminohexylamino)-1-fluoro-2-oxoethyl]phenoxy]boronic acid is sourced from PubChem (CID 145427683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).