N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine

C28H27F3N2 — CID 67825800

IUPACN-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27F3N2/c29-28(30,31)24-14-8-7-13-23(24)19-32-26-22-15-17-33(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,22,25-27H,15-18H2/b32-19+/t26-,27+/m1/s1
InChIKeyWGQGFIUGKNBXSG-GRLOXRDDSA-N
MW448.53 g/mol
LogP6.42
Rot. Bonds5

About N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine

N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine (PubChem CID 67825800) has the molecular formula C28H27F3N2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine
PubChem CID67825800
Molecular FormulaC28H27F3N2
Molecular Weight448.53 g/mol
Exact Mass448.21
IUPAC NameN-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27F3N2/c29-28(30,31)24-14-8-7-13-23(24)19-32-26-22-15-17-33(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,22,25-27H,15-18H2/b32-19+/t26-,27+/m1/s1
InChIKeyWGQGFIUGKNBXSG-GRLOXRDDSA-N
XLogP6.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine (CID 67825800) is N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine is FC(F)(F)c1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine?
The InChIKey is WGQGFIUGKNBXSG-GRLOXRDDSA-N. The full InChI is InChI=1S/C28H27F3N2/c29-28(30,31)24-14-8-7-13-23(24)19-32-26-22-15-17-33(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,22,25-27H,15-18H2/b32-19+/t26-,27+/m1/s1.
What are the key properties of N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine?
N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine has a molecular weight of 448.53 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 67825800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).