bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline

C20H12BF10NO3 — CID 162232157

IUPACbis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline
SMILESCN(C)c1ccccc1.OB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12HBF10O3.C8H11N/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23;1-9(2)8-6-4-3-5-7-8/h24H;3-7H,1-2H3
InChIKeyZVONBDOFBGCJEJ-UHFFFAOYSA-N
MW515.11 g/mol
LogP5.27
Rot. Bonds5

About bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline

bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline (PubChem CID 162232157) has the molecular formula C20H12BF10NO3 and a molecular weight of 515.11 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline
PubChem CID162232157
Molecular FormulaC20H12BF10NO3
Molecular Weight515.11 g/mol
Exact Mass515.08
IUPAC Namebis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline
SMILESCN(C)c1ccccc1.OB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12HBF10O3.C8H11N/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23;1-9(2)8-6-4-3-5-7-8/h24H;3-7H,1-2H3
InChIKeyZVONBDOFBGCJEJ-UHFFFAOYSA-N
XLogP5.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.11
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)
CID 172817578
boric acid;N,N-dimethylaniline;1,2,3,4,5-pentafluorobenzene
CID 161264040
difluoro-(2,3,4,5,6-pentafluorophenyl)borane;N,N-dimethylaniline
CID 87670514
N,N-dimethylaniline;(2,3,4,5,6-pentafluorophenyl)aluminum(2+)
CID 172730033
N,N-dimethylaniline;methanol
CID 143205399
N,N-dimethylaniline
CID 70392672
N,N-dimethylaniline;hydrofluoride
CID 160775229
N,N-dimethylaniline;mercury
CID 158660084
N,N-dimethylaniline;hydron
CID 174471199
N,N-dimethylaniline;nickel
CID 158294400
CID 69241188
CID 69241188
N,N-dimethylaniline;osmium(4+)
CID 172845967

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline (CID 162232157) is bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline is CN(C)c1ccccc1.OB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline?
The InChIKey is ZVONBDOFBGCJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HBF10O3.C8H11N/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23;1-9(2)8-6-4-3-5-7-8/h24H;3-7H,1-2H3.
What are the key properties of bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline?
bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline has a molecular weight of 515.11 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenoxy)borinic acid;N,N-dimethylaniline is sourced from PubChem (CID 162232157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).