tris(3,5-difluorophenyl)-hexylboranuide

C24H22BF6- — CID 18518851

IUPACtris(3,5-difluorophenyl)-hexylboranuide
SMILESCCCCCC[B-](c1cc(F)cc(F)c1)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H22BF6/c1-2-3-4-5-6-25(16-7-19(26)13-20(27)8-16,17-9-21(28)14-22(29)10-17)18-11-23(30)15-24(31)12-18/h7-15H,2-6H2,1H3/q-1
InChIKeyIQJJTGIEBGRZOT-UHFFFAOYSA-N
MW435.24 g/mol
LogP5.57
Rot. Bonds8

About tris(3,5-difluorophenyl)-hexylboranuide

tris(3,5-difluorophenyl)-hexylboranuide (PubChem CID 18518851) has the molecular formula C24H22BF6- and a molecular weight of 435.24 g/mol. Its IUPAC name is tris(3,5-difluorophenyl)-hexylboranuide.

Molecular Properties

Compound Nametris(3,5-difluorophenyl)-hexylboranuide
PubChem CID18518851
Molecular FormulaC24H22BF6-
Molecular Weight435.24 g/mol
Exact Mass435.17
IUPAC Nametris(3,5-difluorophenyl)-hexylboranuide
SMILESCCCCCC[B-](c1cc(F)cc(F)c1)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H22BF6/c1-2-3-4-5-6-25(16-7-19(26)13-20(27)8-16,17-9-21(28)14-22(29)10-17)18-11-23(30)15-24(31)12-18/h7-15H,2-6H2,1H3/q-1
InChIKeyIQJJTGIEBGRZOT-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.24
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)-hexyl-diphenylboranuide
CID 176748764
dioctadecyl-(2,4,6-trifluorophenyl)azanium
CID 22257497
1,3,5-trifluoro-2-heptylbenzene
CID 59545279
(3-chloro-4-methylphenyl)-hexyl-diphenylboranuide
CID 176748771
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
1-(3,5-difluorophenyl)hexan-1-amine
CID 62605213
1-(3,5-difluorophenyl)hexan-1-ol
CID 62608438
3,5-difluoro-N-(octylsulfanylmethyl)aniline
CID 129155844
potassium trifluoro(octyl)boranuide
CID 23669709
N-[2-(3,5-difluorophenoxy)ethyl]hexan-1-amine
CID 62783809
tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
CID 23284024
1,4-difluorobenzene;heptan-1-amine
CID 143706023

Frequently Asked Questions

What is the IUPAC name of tris(3,5-difluorophenyl)-hexylboranuide?
The IUPAC name of tris(3,5-difluorophenyl)-hexylboranuide (CID 18518851) is tris(3,5-difluorophenyl)-hexylboranuide.
What is the SMILES notation for tris(3,5-difluorophenyl)-hexylboranuide?
The canonical SMILES for tris(3,5-difluorophenyl)-hexylboranuide is CCCCCC[B-](c1cc(F)cc(F)c1)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1.
What is the InChIKey of tris(3,5-difluorophenyl)-hexylboranuide?
The InChIKey is IQJJTGIEBGRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BF6/c1-2-3-4-5-6-25(16-7-19(26)13-20(27)8-16,17-9-21(28)14-22(29)10-17)18-11-23(30)15-24(31)12-18/h7-15H,2-6H2,1H3/q-1.
What are the key properties of tris(3,5-difluorophenyl)-hexylboranuide?
tris(3,5-difluorophenyl)-hexylboranuide has a molecular weight of 435.24 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-difluorophenyl)-hexylboranuide is sourced from PubChem (CID 18518851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).