[3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane

C6B2F13N2+ — CID 154612676

IUPAC[3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane
SMILESFB(F)n1c(C(F)(F)F)c(C(F)(F)F)[n+](B(F)F)c1C(F)(F)F
InChIInChI=1S/C6B2F13N2/c9-4(10,11)1-2(5(12,13)14)23(8(20)21)3(6(15,16)17)22(1)7(18)19/q+1
InChIKeyPJESTADMMYSEMH-UHFFFAOYSA-N
MW368.68 g/mol
LogP3.38
Rot. Bonds2

About [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane

[3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane (PubChem CID 154612676) has the molecular formula C6B2F13N2+ and a molecular weight of 368.68 g/mol. Its IUPAC name is [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane.

Molecular Properties

Compound Name[3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane
PubChem CID154612676
Molecular FormulaC6B2F13N2+
Molecular Weight368.68 g/mol
Exact Mass369.00
IUPAC Name[3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane
SMILESFB(F)n1c(C(F)(F)F)c(C(F)(F)F)[n+](B(F)F)c1C(F)(F)F
InChIInChI=1S/C6B2F13N2/c9-4(10,11)1-2(5(12,13)14)23(8(20)21)3(6(15,16)17)22(1)7(18)19/q+1
InChIKeyPJESTADMMYSEMH-UHFFFAOYSA-N
XLogP3.38
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane?
The IUPAC name of [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane (CID 154612676) is [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane.
What is the SMILES notation for [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane?
The canonical SMILES for [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane is FB(F)n1c(C(F)(F)F)c(C(F)(F)F)[n+](B(F)F)c1C(F)(F)F.
What is the InChIKey of [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane?
The InChIKey is PJESTADMMYSEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6B2F13N2/c9-4(10,11)1-2(5(12,13)14)23(8(20)21)3(6(15,16)17)22(1)7(18)19/q+1.
What are the key properties of [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane?
[3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane has a molecular weight of 368.68 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-difluoroboranyl-2,4,5-tris(trifluoromethyl)imidazol-1-ium-1-yl]-difluoroborane is sourced from PubChem (CID 154612676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).