2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane

C28H28F3NO — CID 19797420

IUPAC2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H28F3NO/c29-28(30,31)24-13-7-8-20(18-24)19-33-27-23-14-16-32(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2
InChIKeyFWWHAAGOCFCRFY-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.52
Rot. Bonds6

About 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797420) has the molecular formula C28H28F3NO and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797420
Molecular FormulaC28H28F3NO
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H28F3NO/c29-28(30,31)24-13-7-8-20(18-24)19-33-27-23-14-16-32(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2
InChIKeyFWWHAAGOCFCRFY-UHFFFAOYSA-N
XLogP6.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Oxaflozane
CID 432824
2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 9892852
2-Benzhydryl-3-(3,5-dimethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10341570
(2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553959
4-[Bis(4-fluorophenyl)(hydroxy)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane bromide
CID 11592004
4-[Bis(3-fluorophenyl)(hydroxy)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane bromide
CID 11642406
1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(2-phenylethyl)piperazine
CID 12634880
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2S)-2-fluoro-3-phenylpropyl]piperazine
CID 24825324
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2R)-2-fluoro-3-phenylpropyl]piperazine
CID 24825325
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2S)-1-fluoro-3-phenylpropan-2-yl]piperazine
CID 24825335
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine
CID 24825336
1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-4-(3-phenyl-propyl)-piperidine
CID 44316307

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane (CID 19797420) is 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is FWWHAAGOCFCRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO/c29-28(30,31)24-13-7-8-20(18-24)19-33-27-23-14-16-32(17-15-23)26(27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27H,14-17,19H2.
What are the key properties of 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 451.53 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).