[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium

C26H33BF6NO3+ — CID 139812068

IUPAC[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium
SMILESC[N+](C)(C)CC1(OB(Oc2cccc(C(F)(F)F)c2)Oc2cccc(C(F)(F)F)c2)CCCCCCC1
InChIInChI=1S/C26H33BF6NO3/c1-34(2,3)19-24(15-7-5-4-6-8-16-24)37-27(35-22-13-9-11-20(17-22)25(28,29)30)36-23-14-10-12-21(18-23)26(31,32)33/h9-14,17-18H,4-8,15-16,19H2,1-3H3/q+1
InChIKeyUEDIDTNWIJOBID-UHFFFAOYSA-N
MW532.35 g/mol
LogP7.37
Rot. Bonds8

About [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium

[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium (PubChem CID 139812068) has the molecular formula C26H33BF6NO3+ and a molecular weight of 532.35 g/mol. Its IUPAC name is [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium
PubChem CID139812068
Molecular FormulaC26H33BF6NO3+
Molecular Weight532.35 g/mol
Exact Mass532.25
IUPAC Name[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium
SMILESC[N+](C)(C)CC1(OB(Oc2cccc(C(F)(F)F)c2)Oc2cccc(C(F)(F)F)c2)CCCCCCC1
InChIInChI=1S/C26H33BF6NO3/c1-34(2,3)19-24(15-7-5-4-6-8-16-24)37-27(35-22-13-9-11-20(17-22)25(28,29)30)36-23-14-10-12-21(18-23)26(31,32)33/h9-14,17-18H,4-8,15-16,19H2,1-3H3/q+1
InChIKeyUEDIDTNWIJOBID-UHFFFAOYSA-N
XLogP7.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methoxycycloheptyl)-[3-(trifluoromethyl)phenyl]methanone
CID 116750643
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate
CID 140514550
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
1-(1-tert-butylcyclohexyl)-3-(trifluoromethyl)benzene
CID 59590181
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
N,N-dimethyl-1-[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methanamine
CID 53318453
2,2-diethyl-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 66367022
[2-bis[3-(trifluoromethyl)phenoxy]boranyloxy-6-(trifluoromethyl)phenyl]-triethylazanium;trifluoromethylbenzene
CID 139712512
4-[3-(trifluoromethyl)phenoxy]piperidin-4-ol
CID 123599600
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 2993848

Frequently Asked Questions

What is the IUPAC name of [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium?
The IUPAC name of [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium (CID 139812068) is [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium.
What is the SMILES notation for [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium?
The canonical SMILES for [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium is C[N+](C)(C)CC1(OB(Oc2cccc(C(F)(F)F)c2)Oc2cccc(C(F)(F)F)c2)CCCCCCC1.
What is the InChIKey of [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium?
The InChIKey is UEDIDTNWIJOBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BF6NO3/c1-34(2,3)19-24(15-7-5-4-6-8-16-24)37-27(35-22-13-9-11-20(17-22)25(28,29)30)36-23-14-10-12-21(18-23)26(31,32)33/h9-14,17-18H,4-8,15-16,19H2,1-3H3/q+1.
What are the key properties of [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium?
[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium has a molecular weight of 532.35 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium is sourced from PubChem (CID 139812068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).