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

C30H30F3NO5 — CID 19797467

IUPAC2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-14-8-7-13-23(24)19-33-27-22-15-17-32(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27H,15-19H2;(H,3,4)(H,5,6)
InChIKeyOATHRNWOORIIHJ-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.67
Rot. Bonds6

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

2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19797467) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19797467
Molecular FormulaC30H30F3NO5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Name2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-14-8-7-13-23(24)19-33-27-22-15-17-32(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27H,15-19H2;(H,3,4)(H,5,6)
InChIKeyOATHRNWOORIIHJ-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19797467) is 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is FC(F)(F)c1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is OATHRNWOORIIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-14-8-7-13-23(24)19-33-27-22-15-17-32(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27H,15-19H2;(H,3,4)(H,5,6).
What are the key properties of 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?
2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 541.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[[2-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19797467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).