1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid

C28H28F3NO3 — CID 146453439

IUPAC1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1cccc(-c2ccccc2)c1)C12CCN(CC1)CC2
InChIInChI=1S/C26H27NO.C2HF3O2/c28-26(23-11-5-2-6-12-23,25-14-17-27(18-15-25)19-16-25)24-13-7-10-22(20-24)21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-13,20,28H,14-19H2;(H,6,7)
InChIKeyKIQSJIACMNCGBT-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.71
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid

1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid (PubChem CID 146453439) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid
PubChem CID146453439
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccccc1)(c1cccc(-c2ccccc2)c1)C12CCN(CC1)CC2
InChIInChI=1S/C26H27NO.C2HF3O2/c28-26(23-11-5-2-6-12-23,25-14-17-27(18-15-25)19-16-25)24-13-7-10-22(20-24)21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-13,20,28H,14-19H2;(H,6,7)
InChIKeyKIQSJIACMNCGBT-UHFFFAOYSA-N
XLogP5.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(3,3-Diphenyl-propyl)-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
CID 11743914
4-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-2,2-diphenyl-butyric acid methyl ester
CID 10413540
Diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
CID 42625943
3-Biphenyl-3-yl-1-aza-bicyclo[2.2.2]octan-3-ol
CID 9925666
1-Azabicyclo[2.2.2]oct-4-yl(diphenyl)methanol
CID 23992385
4-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-2,2-diphenyl-butyric acid
CID 44395265
(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 5357353
4-[Hydroxy(diphenyl)methyl]-1-propyl-1-azoniabicyclo[2.2.2]octane bromide
CID 11531768
1-Butyl-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide
CID 11539228
1-Ethyl-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide
CID 11545844
4-[Hydroxy(diphenyl)methyl]-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane Bromide
CID 11691470
4-[Hydroxy(diphenyl)methyl]-1-methyl-1-azoniabicyclo[2.2.2]octane bromide
CID 42625933

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid (CID 146453439) is 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccccc1)(c1cccc(-c2ccccc2)c1)C12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid?
The InChIKey is KIQSJIACMNCGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO.C2HF3O2/c28-26(23-11-5-2-6-12-23,25-14-17-27(18-15-25)19-16-25)24-13-7-10-22(20-24)21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-13,20,28H,14-19H2;(H,6,7).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid?
1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid has a molecular weight of 483.53 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146453439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).