[2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene

C34H30BF12NO3 — CID 139712512

IUPAC[2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene
SMILESCC[N+](CC)(CC)c1c(OB(Oc2cccc(C(F)(F)F)c2)Oc2cccc(C(F)(F)F)c2)cccc1C(F)(F)F.FC(F)(F)c1c[c-]ccc1
InChIInChI=1S/C27H26BF9NO3.C7H4F3/c1-4-38(5-2,6-3)24-22(27(35,36)37)14-9-15-23(24)41-28(39-20-12-7-10-18(16-20)25(29,30)31)40-21-13-8-11-19(17-21)26(32,33)34;8-7(9,10)6-4-2-1-3-5-6/h7-17H,4-6H2,1-3H3;1-2,4-5H/q+1;-1
InChIKeyGSEFKGUJUICXFB-UHFFFAOYSA-N
MW739.41 g/mol
LogP11.14
Rot. Bonds10

About [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene

[2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene (PubChem CID 139712512) has the molecular formula C34H30BF12NO3 and a molecular weight of 739.41 g/mol. Its IUPAC name is [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene.

Molecular Properties

Compound Name[2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene
PubChem CID139712512
Molecular FormulaC34H30BF12NO3
Molecular Weight739.41 g/mol
Exact Mass739.21
IUPAC Name[2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene
SMILESCC[N+](CC)(CC)c1c(OB(Oc2cccc(C(F)(F)F)c2)Oc2cccc(C(F)(F)F)c2)cccc1C(F)(F)F.FC(F)(F)c1c[c-]ccc1
InChIInChI=1S/C27H26BF9NO3.C7H4F3/c1-4-38(5-2,6-3)24-22(27(35,36)37)14-9-15-23(24)41-28(39-20-12-7-10-18(16-20)25(29,30)31)40-21-13-8-11-19(17-21)26(32,33)34;8-7(9,10)6-4-2-1-3-5-6/h7-17H,4-6H2,1-3H3;1-2,4-5H/q+1;-1
InChIKeyGSEFKGUJUICXFB-UHFFFAOYSA-N
XLogP11.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.41
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate
CID 140514550
lithium;iodozinc(1+);trifluoromethylbenzene;chloride
CID 135076249
[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium
CID 139812068
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
4-methylsulfanyl-2,6-bis[3-(trifluoromethyl)phenoxy]pyridine
CID 21471060
1-fluorosulfonyloxy-3-(trifluoromethyl)benzene
CID 71651266
2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 59712997
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
2-[3-(trifluoromethyl)phenoxy]butanenitrile
CID 55207608
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488

Frequently Asked Questions

What is the IUPAC name of [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene?
The IUPAC name of [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene (CID 139712512) is [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene.
What is the SMILES notation for [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene?
The canonical SMILES for [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene is CC[N+](CC)(CC)c1c(OB(Oc2cccc(C(F)(F)F)c2)Oc2cccc(C(F)(F)F)c2)cccc1C(F)(F)F.FC(F)(F)c1c[c-]ccc1.
What is the InChIKey of [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene?
The InChIKey is GSEFKGUJUICXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BF9NO3.C7H4F3/c1-4-38(5-2,6-3)24-22(27(35,36)37)14-9-15-23(24)41-28(39-20-12-7-10-18(16-20)25(29,30)31)40-21-13-8-11-19(17-21)26(32,33)34;8-7(9,10)6-4-2-1-3-5-6/h7-17H,4-6H2,1-3H3;1-2,4-5H/q+1;-1.
What are the key properties of [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene?
[2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene has a molecular weight of 739.41 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene is sourced from PubChem (CID 139712512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).