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

C28H29BrF3NO — CID 11519399

IUPACdiphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(C(F)(F)F)c3)(CC1)CC2.[Br-]
InChIInChI=1S/C28H29F3NO.BrH/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;1H/q+1;/p-1
InChIKeyNWQGFTBQQVNZPP-UHFFFAOYSA-M
MW532.44 g/mol
LogP3.15
Rot. Bonds5

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

diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (PubChem CID 11519399) has the molecular formula C28H29BrF3NO and a molecular weight of 532.44 g/mol. Its IUPAC name is diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.

Molecular Properties

Compound Namediphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
PubChem CID11519399
Molecular FormulaC28H29BrF3NO
Molecular Weight532.44 g/mol
Exact Mass531.14
IUPAC Namediphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(C(F)(F)F)c3)(CC1)CC2.[Br-]
InChIInChI=1S/C28H29F3NO.BrH/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;1H/q+1;/p-1
InChIKeyNWQGFTBQQVNZPP-UHFFFAOYSA-M
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The IUPAC name of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (CID 11519399) is diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.
What is the SMILES notation for diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The canonical SMILES for diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(C(F)(F)F)c3)(CC1)CC2.[Br-].
What is the InChIKey of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The InChIKey is NWQGFTBQQVNZPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29F3NO.BrH/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;1H/q+1;/p-1.
What are the key properties of diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide has a molecular weight of 532.44 g/mol, XLogP of 3.15, 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 bromide is sourced from PubChem (CID 11519399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).