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

C18H33BFNO3 — CID 172735609

IUPACN,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid
SMILESCCCCN(CCCC)CCCC.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C12H27N.C6H6BFO3/c1-4-7-10-13(11-8-5-2)12-9-6-3;8-5-1-3-6(4-2-5)11-7(9)10/h4-12H2,1-3H3;1-4,9-10H
InChIKeyIJUDBVLPBWVUPO-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.86
Rot. Bonds11

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

N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid (PubChem CID 172735609) has the molecular formula C18H33BFNO3 and a molecular weight of 341.28 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid
PubChem CID172735609
Molecular FormulaC18H33BFNO3
Molecular Weight341.28 g/mol
Exact Mass341.25
IUPAC NameN,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid
SMILESCCCCN(CCCC)CCCC.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C12H27N.C6H6BFO3/c1-4-7-10-13(11-8-5-2)12-9-6-3;8-5-1-3-6(4-2-5)11-7(9)10/h4-12H2,1-3H3;1-4,9-10H
InChIKeyIJUDBVLPBWVUPO-UHFFFAOYSA-N
XLogP3.86
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid
CID 172817318
dodecane-1,2-diol;(4-fluorophenoxy)boronic acid
CID 175055882
2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid
CID 175564646
(4-fluorophenoxy)boronic acid;propane-1,2-diol
CID 175345760
bis(N,N-dibutylbutan-1-amine);(2,3,4,6-tetrafluorophenoxy)boronic acid
CID 172806877
(4-decoxyphenoxy)boronic acid
CID 54526800
(4-pentadecoxyphenoxy)boronic acid
CID 142763909
bis(N-methyl-N-octadecyloctadecan-1-amine);(4-methylphenoxy)boronic acid
CID 172837178
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
boric acid;bis(N,N-dibutylbutan-1-amine)
CID 172841761
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
CID 9951
chlorooxyboronic acid;bis(N,N-dibutylbutan-1-amine)
CID 172735014

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid (CID 172735609) is N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid is CCCCN(CCCC)CCCC.OB(O)Oc1ccc(F)cc1.
What is the InChIKey of N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid?
The InChIKey is IJUDBVLPBWVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C6H6BFO3/c1-4-7-10-13(11-8-5-2)12-9-6-3;8-5-1-3-6(4-2-5)11-7(9)10/h4-12H2,1-3H3;1-4,9-10H.
What are the key properties of N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid?
N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid has a molecular weight of 341.28 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid is sourced from PubChem (CID 172735609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).