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

C30H30F3NO5 — CID 19797454

IUPAC2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1cccc(COC2(C(c3ccccc3)c3ccccc3)CC3CCN2CC3)c1.O=C(O)C(=O)O
InChIInChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)25-13-7-8-22(18-25)20-33-27(19-21-14-16-32(27)17-15-21)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24;3-1(4)2(5)6/h1-13,18,21,26H,14-17,19-20H2;(H,3,4)(H,5,6)
InChIKeyOTOAOFWIUDATEE-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.02
Rot. Bonds6

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

2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19797454) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19797454
Molecular FormulaC30H30F3NO5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Name2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1cccc(COC2(C(c3ccccc3)c3ccccc3)CC3CCN2CC3)c1.O=C(O)C(=O)O
InChIInChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)25-13-7-8-22(18-25)20-33-27(19-21-14-16-32(27)17-15-21)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24;3-1(4)2(5)6/h1-13,18,21,26H,14-17,19-20H2;(H,3,4)(H,5,6)
InChIKeyOTOAOFWIUDATEE-UHFFFAOYSA-N
XLogP6.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(2R)-2-methyl-3-phenylpropyl]piperidine;oxalic acid
CID 11584838
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid
CID 11620990
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid
CID 11649732
(1R)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid
CID 11678446
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid
CID 11713730
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid
CID 11504963
(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid
CID 11548537
4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid
CID 11592175
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid
CID 11599257
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine;oxalic acid
CID 11628202
(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-4-phenylbutan-2-ol;oxalic acid
CID 11664161
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(2S)-2-methyl-3-phenylpropyl]piperidine;oxalic acid
CID 11671231

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19797454) is 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is FC(F)(F)c1cccc(COC2(C(c3ccccc3)c3ccccc3)CC3CCN2CC3)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is OTOAOFWIUDATEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)25-13-7-8-22(18-25)20-33-27(19-21-14-16-32(27)17-15-21)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24;3-1(4)2(5)6/h1-13,18,21,26H,14-17,19-20H2;(H,3,4)(H,5,6).
What are the key properties of 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 541.57 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-2-[[3-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19797454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).