N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)

C30H33B3F15NO9 — CID 172687028

IUPACN,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)
SMILESCCCCN(CCCC)CCCC.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H27N.3C6H2BF5O3/c1-4-7-10-13(11-8-5-2)12-9-6-3;3*8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h4-12H2,1-3H3;3*13-14H
InChIKeyBEELYHJRCVJFIU-UHFFFAOYSA-N
MW869.00 g/mol
LogP5.88
Rot. Bonds15

About N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)

N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid) (PubChem CID 172687028) has the molecular formula C30H33B3F15NO9 and a molecular weight of 869.00 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid).

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)
PubChem CID172687028
Molecular FormulaC30H33B3F15NO9
Molecular Weight869.00 g/mol
Exact Mass869.22
IUPAC NameN,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)
SMILESCCCCN(CCCC)CCCC.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H27N.3C6H2BF5O3/c1-4-7-10-13(11-8-5-2)12-9-6-3;3*8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h4-12H2,1-3H3;3*13-14H
InChIKeyBEELYHJRCVJFIU-UHFFFAOYSA-N
XLogP5.88
TPSA152.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.00
LogP ≤ 55.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
The IUPAC name of N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid) (CID 172687028) is N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid).
What is the SMILES notation for N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
The canonical SMILES for N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid) is CCCCN(CCCC)CCCC.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
The InChIKey is BEELYHJRCVJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.3C6H2BF5O3/c1-4-7-10-13(11-8-5-2)12-9-6-3;3*8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h4-12H2,1-3H3;3*13-14H.
What are the key properties of N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid) has a molecular weight of 869.00 g/mol, XLogP of 5.88, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;tris((2,3,4,5,6-pentafluorophenoxy)boronic acid) is sourced from PubChem (CID 172687028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).