[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol

C28H27F3N2O — CID 57208678

IUPAC[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(N=C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O/c29-28(30,31)23-13-11-22(12-14-23)27(34)32-25-21-15-17-33(18-16-21)26(25)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,24,26-27,34H,15-18H2
InChIKeyLPXRSFLXIHTADH-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.06
Rot. Bonds5

About [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol

[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 57208678) has the molecular formula C28H27F3N2O and a molecular weight of 464.53 g/mol. Its IUPAC name is [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol
PubChem CID57208678
Molecular FormulaC28H27F3N2O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol
SMILESOC(N=C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O/c29-28(30,31)23-13-11-22(12-14-23)27(34)32-25-21-15-17-33(18-16-21)26(25)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,24,26-27,34H,15-18H2
InChIKeyLPXRSFLXIHTADH-UHFFFAOYSA-N
XLogP6.06
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol (CID 57208678) is [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol is OC(N=C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is LPXRSFLXIHTADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O/c29-28(30,31)23-13-11-22(12-14-23)27(34)32-25-21-15-17-33(18-16-21)26(25)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,24,26-27,34H,15-18H2.
What are the key properties of [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol?
[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 464.53 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 57208678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).