diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol

C28H29F3NO+ — CID 11519400

IUPACdiphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(C(F)(F)F)c3)(CC1)CC2
InChIInChI=1S/C28H29F3NO/c29-28(30,31)25-13-7-8-22(20-25)21-32-17-14-26(15-18-32,16-19-32)27(33,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,20,33H,14-19,21H2/q+1
InChIKeyZLFLBYFAKOUNIX-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.14
Rot. Bonds5

About diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol

diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol (PubChem CID 11519400) has the molecular formula C28H29F3NO+ and a molecular weight of 452.54 g/mol. Its IUPAC name is diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol.

Molecular Properties

Compound Namediphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
PubChem CID11519400
Molecular FormulaC28H29F3NO+
Molecular Weight452.54 g/mol
Exact Mass452.22
IUPAC Namediphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(C(F)(F)F)c3)(CC1)CC2
InChIInChI=1S/C28H29F3NO/c29-28(30,31)25-13-7-8-22(20-25)21-32-17-14-26(15-18-32,16-19-32)27(33,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,20,33H,14-19,21H2/q+1
InChIKeyZLFLBYFAKOUNIX-UHFFFAOYSA-N
XLogP6.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
CID 158254718
[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 87635881
[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 11547780
diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide
CID 69493052
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 11705920
phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol
CID 142486876
(1-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 4782994
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
triphenyl-[[3-(trifluoromethyl)phenyl]methyl]phosphanium
CID 11114323
2-phenyl-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 65146789
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133

Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
The IUPAC name of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol (CID 11519400) is diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol.
What is the SMILES notation for diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
The canonical SMILES for diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(C(F)(F)F)c3)(CC1)CC2.
What is the InChIKey of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
The InChIKey is ZLFLBYFAKOUNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3NO/c29-28(30,31)25-13-7-8-22(20-25)21-32-17-14-26(15-18-32,16-19-32)27(33,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,20,33H,14-19,21H2/q+1.
What are the key properties of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol has a molecular weight of 452.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol is sourced from PubChem (CID 11519400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).