bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid

C30H57BF4N2O3 — CID 172806877

IUPACbis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)Oc1c(F)cc(F)c(F)c1F
InChIInChI=1S/2C12H27N.C6H3BF4O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;8-2-1-3(9)6(14-7(12)13)5(11)4(2)10/h2*4-12H2,1-3H3;1,12-13H
InChIKeyRQBCSJSTHCGMQU-UHFFFAOYSA-N
MW580.60 g/mol
LogP7.97
Rot. Bonds20

About bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid

bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid (PubChem CID 172806877) has the molecular formula C30H57BF4N2O3 and a molecular weight of 580.60 g/mol. Its IUPAC name is bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid.

Molecular Properties

Compound Namebis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid
PubChem CID172806877
Molecular FormulaC30H57BF4N2O3
Molecular Weight580.60 g/mol
Exact Mass580.44
IUPAC Namebis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)Oc1c(F)cc(F)c(F)c1F
InChIInChI=1S/2C12H27N.C6H3BF4O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;8-2-1-3(9)6(14-7(12)13)5(11)4(2)10/h2*4-12H2,1-3H3;1,12-13H
InChIKeyRQBCSJSTHCGMQU-UHFFFAOYSA-N
XLogP7.97
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,6-tetrafluorophenoxy)boronic acid
CID 23221750
bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid
CID 172817318
N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid
CID 172735609
(2,3,4,6-tetrafluorophenoxy)boronic acid;1,1,2-triethylsilinane
CID 175297494
boric acid;bis(N,N-dibutylbutan-1-amine)
CID 172841761
chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)
CID 172735014
5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid
CID 159009052
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
(2,3,4,5,6-pentafluorophenoxy)boronic acid;2,3,5,6-tetrafluoropyridine
CID 175024344
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
CID 175912305
CID 175912305
(2,3,4,5,6-pentafluorophenoxy)boronic acid;hydroiodide
CID 87590882

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid?
The IUPAC name of bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid (CID 172806877) is bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid.
What is the SMILES notation for bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid?
The canonical SMILES for bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OB(O)Oc1c(F)cc(F)c(F)c1F.
What is the InChIKey of bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid?
The InChIKey is RQBCSJSTHCGMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.C6H3BF4O3/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;8-2-1-3(9)6(14-7(12)13)5(11)4(2)10/h2*4-12H2,1-3H3;1,12-13H.
What are the key properties of bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid?
bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid has a molecular weight of 580.60 g/mol, XLogP of 7.97, 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);(2,3,4,6-tetrafluorophenoxy)boronic acid is sourced from PubChem (CID 172806877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).