bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid

C30H60BFN2O3 — CID 172817318

IUPACbis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/2C12H27N.C6H6BFO3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;8-5-1-3-6(4-2-5)11-7(9)10/h2*4-12H2,1-3H3;1-4,9-10H
InChIKeySZEHWFFWRVGLHK-UHFFFAOYSA-N
MW526.63 g/mol
LogP7.55
Rot. Bonds20

About bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid

bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid (PubChem CID 172817318) has the molecular formula C30H60BFN2O3 and a molecular weight of 526.63 g/mol. Its IUPAC name is bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid.

Molecular Properties

Compound Namebis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid
PubChem CID172817318
Molecular FormulaC30H60BFN2O3
Molecular Weight526.63 g/mol
Exact Mass526.47
IUPAC Namebis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/2C12H27N.C6H6BFO3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;8-5-1-3-6(4-2-5)11-7(9)10/h2*4-12H2,1-3H3;1-4,9-10H
InChIKeySZEHWFFWRVGLHK-UHFFFAOYSA-N
XLogP7.55
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid?
The IUPAC name of bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid (CID 172817318) is bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid.
What is the SMILES notation for bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid?
The canonical SMILES for bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)Oc1ccc(F)cc1.
What is the InChIKey of bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid?
The InChIKey is SZEHWFFWRVGLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.C6H6BFO3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;8-5-1-3-6(4-2-5)11-7(9)10/h2*4-12H2,1-3H3;1-4,9-10H.
What are the key properties of bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid?
bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid has a molecular weight of 526.63 g/mol, XLogP of 7.55, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid is sourced from PubChem (CID 172817318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).