N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine

C27H27FN2 — CID 19811770

IUPACN-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine
SMILESFc1cccc(/C=N/C2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H27FN2/c28-24-13-7-8-20(18-24)19-29-26-23-14-16-30(17-15-23)27(26)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18-19,23,25-27H,14-17H2/b29-19+
InChIKeyBDPPBXWGSSTDBB-VUTHCHCSSA-N
MW398.53 g/mol
LogP5.54
Rot. Bonds5

About N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine

N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine (PubChem CID 19811770) has the molecular formula C27H27FN2 and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine.

Molecular Properties

Compound NameN-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine
PubChem CID19811770
Molecular FormulaC27H27FN2
Molecular Weight398.53 g/mol
Exact Mass398.22
IUPAC NameN-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine
SMILESFc1cccc(/C=N/C2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H27FN2/c28-24-13-7-8-20(18-24)19-29-26-23-14-16-30(17-15-23)27(26)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18-19,23,25-27H,14-17H2/b29-19+
InChIKeyBDPPBXWGSSTDBB-VUTHCHCSSA-N
XLogP5.54
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
The IUPAC name of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine (CID 19811770) is N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine.
What is the SMILES notation for N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
The canonical SMILES for N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine is Fc1cccc(/C=N/C2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
The InChIKey is BDPPBXWGSSTDBB-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H27FN2/c28-24-13-7-8-20(18-24)19-29-26-23-14-16-30(17-15-23)27(26)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18-19,23,25-27H,14-17H2/b29-19+.
What are the key properties of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine has a molecular weight of 398.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine is sourced from PubChem (CID 19811770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).