[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide

C32H38B2F6N6O2 — CID 158944745

IUPAC[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2.[BH3-][N+]12CCC(CC1)C1(Cn3c(nc4ccc(C(F)(F)F)cc43)O1)C2
InChIInChI=1S/2C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15;17-23-5-3-10(4-6-23)15(9-23)8-22-13-7-11(16(18,19)20)1-2-12(13)21-14(22)24-15/h2*1-2,7,10H,3-6,8-9H2,17H3
InChIKeyJKRKBDXVJVAOQJ-UHFFFAOYSA-N
MW674.31 g/mol
LogP3.41
Rot. Bonds

About [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide

[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide (PubChem CID 158944745) has the molecular formula C32H38B2F6N6O2 and a molecular weight of 674.31 g/mol. Its IUPAC name is [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide.

Molecular Properties

Compound Name[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
PubChem CID158944745
Molecular FormulaC32H38B2F6N6O2
Molecular Weight674.31 g/mol
Exact Mass674.31
IUPAC Name[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2.[BH3-][N+]12CCC(CC1)C1(Cn3c(nc4ccc(C(F)(F)F)cc43)O1)C2
InChIInChI=1S/2C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15;17-23-5-3-10(4-6-23)15(9-23)8-22-13-7-11(16(18,19)20)1-2-12(13)21-14(22)24-15/h2*1-2,7,10H,3-6,8-9H2,17H3
InChIKeyJKRKBDXVJVAOQJ-UHFFFAOYSA-N
XLogP3.41
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide with MolForge

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Related Compounds

(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320526
(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320543
(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320442
(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121327800
(3S)-5'-(trifluoromethyl)-5-[(3R)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-6'-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 132047331
CID 140815670
CID 140815670
CID 140815681
CID 140815681
(3R)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 157550404
(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 159105647
[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
CID 158944746
[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
CID 158944747
(3S)-5'-methyl-5-[(3R)-5'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-6'-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 132047330

Frequently Asked Questions

What is the IUPAC name of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
The IUPAC name of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide (CID 158944745) is [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide.
What is the SMILES notation for [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
The canonical SMILES for [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2.[BH3-][N+]12CCC(CC1)C1(Cn3c(nc4ccc(C(F)(F)F)cc43)O1)C2.
What is the InChIKey of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
The InChIKey is JKRKBDXVJVAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15;17-23-5-3-10(4-6-23)15(9-23)8-22-13-7-11(16(18,19)20)1-2-12(13)21-14(22)24-15/h2*1-2,7,10H,3-6,8-9H2,17H3.
What are the key properties of [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide has a molecular weight of 674.31 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide is sourced from PubChem (CID 158944745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).