1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

C18H25F3N2 — CID 74576611

IUPAC1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCC1CN2CCC1CC2CNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2/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/h3-6,14-15,17,22H,2,7-12H2,1H3
InChIKeyOCZUFEDAOYLRNU-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.92
Rot. Bonds5

About 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 74576611) has the molecular formula C18H25F3N2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID74576611
Molecular FormulaC18H25F3N2
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCCC1CN2CCC1CC2CNCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2/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/h3-6,14-15,17,22H,2,7-12H2,1H3
InChIKeyOCZUFEDAOYLRNU-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162799691
4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
CID 44716351
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 11943534
1-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 163118506
1-(1-methylpyrrolidin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 103626362
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 11943530
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644
N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74451049
1-(1-propan-2-ylpyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 61208893

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (CID 74576611) is 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is CCC1CN2CCC1CC2CNCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is OCZUFEDAOYLRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2/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/h3-6,14-15,17,22H,2,7-12H2,1H3.
What are the key properties of 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 326.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 74576611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).