2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

C27H26F2N2 — CID 19811860

IUPAC2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESFc1ccc(F)c(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H26F2N2/c28-23-11-12-24(29)22(17-23)18-30-26-21-13-15-31(16-14-21)27(26)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21,25,27H,13-16,18H2/b30-26+
InChIKeyHWBDMVAIMYXNBK-URGPHPNLSA-N
MW416.52 g/mol
LogP5.83
Rot. Bonds5

About 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 19811860) has the molecular formula C27H26F2N2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound Name2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID19811860
Molecular FormulaC27H26F2N2
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESFc1ccc(F)c(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H26F2N2/c28-23-11-12-24(29)22(17-23)18-30-26-21-13-15-31(16-14-21)27(26)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21,25,27H,13-16,18H2/b30-26+
InChIKeyHWBDMVAIMYXNBK-URGPHPNLSA-N
XLogP5.83
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.83
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 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (CID 19811860) is 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is Fc1ccc(F)c(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is HWBDMVAIMYXNBK-URGPHPNLSA-N. The full InChI is InChI=1S/C27H26F2N2/c28-23-11-12-24(29)22(17-23)18-30-26-21-13-15-31(16-14-21)27(26)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21,25,27H,13-16,18H2/b30-26+.
What are the key properties of 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 416.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 19811860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).