1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

C18H23F3N2 — CID 11943534

IUPAC1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2/c1-2-14-12-23-8-7-15(14)9-17(23)11-22-10-13-3-5-16(6-4-13)18(19,20)21/h2-6,14-15,17,22H,1,7-12H2/t14-,15-,17+/m0/s1
InChIKeyYVGPFCCWSBXPJY-YQQAZPJKSA-N
MW324.39 g/mol
LogP3.69
Rot. Bonds5

About 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 11943534) has the molecular formula C18H23F3N2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID11943534
Molecular FormulaC18H23F3N2
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC Name1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2/c1-2-14-12-23-8-7-15(14)9-17(23)11-22-10-13-3-5-16(6-4-13)18(19,20)21/h2-6,14-15,17,22H,1,7-12H2/t14-,15-,17+/m0/s1
InChIKeyYVGPFCCWSBXPJY-YQQAZPJKSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (CID 11943534) is 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is YVGPFCCWSBXPJY-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H23F3N2/c1-2-14-12-23-8-7-15(14)9-17(23)11-22-10-13-3-5-16(6-4-13)18(19,20)21/h2-6,14-15,17,22H,1,7-12H2/t14-,15-,17+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 324.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 11943534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).