2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane

C27H27F2NO — CID 19797413

IUPAC2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESFc1cc(F)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H27F2NO/c28-23-15-19(16-24(29)17-23)18-31-27-22-11-13-30(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2
InChIKeyHBEGTMOMACFCHB-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.78
Rot. Bonds6

About 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797413) has the molecular formula C27H27F2NO and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797413
Molecular FormulaC27H27F2NO
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESFc1cc(F)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H27F2NO/c28-23-15-19(16-24(29)17-23)18-31-27-22-11-13-30(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2
InChIKeyHBEGTMOMACFCHB-UHFFFAOYSA-N
XLogP5.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797413) is 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane is Fc1cc(F)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is HBEGTMOMACFCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO/c28-23-15-19(16-24(29)17-23)18-31-27-22-11-13-30(14-12-22)26(27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-17,22,25-27H,11-14,18H2.
What are the key properties of 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 419.52 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).