[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)

C32H59BF6N2O2 — CID 141210356

IUPAC[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)
SMILESCC(C)(C)[NH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[NH+](C(C)(C)C)C(C)(C)C.[O-]B([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C12H27N.C8H3BF6O2/c2*1-10(2,3)13(11(4,5)6)12(7,8)9;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h2*1-9H3;1-3H/q;;-2/p+2
InChIKeyBSYADFQRQBQTCA-UHFFFAOYSA-P
MW628.64 g/mol
LogP4.67
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)

[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium) (PubChem CID 141210356) has the molecular formula C32H59BF6N2O2 and a molecular weight of 628.64 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium).

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)
PubChem CID141210356
Molecular FormulaC32H59BF6N2O2
Molecular Weight628.64 g/mol
Exact Mass628.46
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)
SMILESCC(C)(C)[NH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[NH+](C(C)(C)C)C(C)(C)C.[O-]B([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C12H27N.C8H3BF6O2/c2*1-10(2,3)13(11(4,5)6)12(7,8)9;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h2*1-9H3;1-3H/q;;-2/p+2
InChIKeyBSYADFQRQBQTCA-UHFFFAOYSA-P
XLogP4.67
TPSA55.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
CID 163462437
[3,5-bis(trifluoromethyl)phenyl]-trimethylstannane
CID 14523014
bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 142545368
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
[3,5-bis(trifluoromethyl)phenyl]boronic acid;triethylsilane
CID 175349856
1-tert-butyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 139378807
bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane
CID 142515292
bis[3,5-bis(trifluoromethyl)phenyl]-dimethylstannane
CID 171930237
3-tert-butyl-N,N-dimethyl-5-(trifluoromethyl)aniline
CID 59709261
2-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-amine
CID 117111932
2-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethylpentan-2-ol
CID 10830106

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium) (CID 141210356) is [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium).
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium) is CC(C)(C)[NH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[NH+](C(C)(C)C)C(C)(C)C.[O-]B([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)?
The InChIKey is BSYADFQRQBQTCA-UHFFFAOYSA-P. The full InChI is InChI=1S/2C12H27N.C8H3BF6O2/c2*1-10(2,3)13(11(4,5)6)12(7,8)9;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h2*1-9H3;1-3H/q;;-2/p+2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)?
[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium) has a molecular weight of 628.64 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium) is sourced from PubChem (CID 141210356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).