[5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide

C30H22BF12NO3 — CID 139772610

IUPAC[5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide
SMILESCC[N+](CC)(CC)c1cc(OB(Oc2ccc(F)c(F)c2F)Oc2ccc(F)c(F)c2F)c(F)c(F)c1F.Fc1[c-]ccc(F)c1F
InChIInChI=1S/C24H20BF9NO3.C6H2F3/c1-4-35(5-2,6-3)14-11-17(23(33)24(34)20(14)30)38-25(36-15-9-7-12(26)18(28)21(15)31)37-16-10-8-13(27)19(29)22(16)32;7-4-2-1-3-5(8)6(4)9/h7-11H,4-6H2,1-3H3;1-2H/q+1;-1
InChIKeyYOWJYJWYARJOKT-UHFFFAOYSA-N
MW683.30 g/mol
LogP8.73
Rot. Bonds10

About [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide

[5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide (PubChem CID 139772610) has the molecular formula C30H22BF12NO3 and a molecular weight of 683.30 g/mol. Its IUPAC name is [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide.

Molecular Properties

Compound Name[5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide
PubChem CID139772610
Molecular FormulaC30H22BF12NO3
Molecular Weight683.30 g/mol
Exact Mass683.15
IUPAC Name[5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide
SMILESCC[N+](CC)(CC)c1cc(OB(Oc2ccc(F)c(F)c2F)Oc2ccc(F)c(F)c2F)c(F)c(F)c1F.Fc1[c-]ccc(F)c1F
InChIInChI=1S/C24H20BF9NO3.C6H2F3/c1-4-35(5-2,6-3)14-11-17(23(33)24(34)20(14)30)38-25(36-15-9-7-12(26)18(28)21(15)31)37-16-10-8-13(27)19(29)22(16)32;7-4-2-1-3-5(8)6(4)9/h7-11H,4-6H2,1-3H3;1-2H/q+1;-1
InChIKeyYOWJYJWYARJOKT-UHFFFAOYSA-N
XLogP8.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.30
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluorobenzene-6-ide;zinc
CID 141412419
(5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate
CID 139978246
dichloronickel(2+);phosphane;bis(1,2,3-trifluorobenzene-6-ide)
CID 87791962
bis(2,3,4-trifluorophenoxy)-(2,3,5-trifluorophenyl)borane
CID 141042886
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate
CID 152520108
1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium
CID 139966348
1-(2,3,4-trifluorophenoxy)propan-2-one
CID 83396685
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
lithium 1,2-difluoro-3-methylbenzene-6-ide
CID 59346107
(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260

Frequently Asked Questions

What is the IUPAC name of [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide?
The IUPAC name of [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide (CID 139772610) is [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide.
What is the SMILES notation for [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide?
The canonical SMILES for [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide is CC[N+](CC)(CC)c1cc(OB(Oc2ccc(F)c(F)c2F)Oc2ccc(F)c(F)c2F)c(F)c(F)c1F.Fc1[c-]ccc(F)c1F.
What is the InChIKey of [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide?
The InChIKey is YOWJYJWYARJOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BF9NO3.C6H2F3/c1-4-35(5-2,6-3)14-11-17(23(33)24(34)20(14)30)38-25(36-15-9-7-12(26)18(28)21(15)31)37-16-10-8-13(27)19(29)22(16)32;7-4-2-1-3-5(8)6(4)9/h7-11H,4-6H2,1-3H3;1-2H/q+1;-1.
What are the key properties of [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide?
[5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide has a molecular weight of 683.30 g/mol, XLogP of 8.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(2,3,4-trifluorophenoxy)boranyloxy-2,3,4-trifluorophenyl]-triethylazanium;1,2,3-trifluorobenzene-6-ide is sourced from PubChem (CID 139772610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).