N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C16H21F3N2 — CID 43195070

IUPACN-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2/c1-11(13-3-2-4-14(9-13)16(17,18)19)20-15-10-21-7-5-12(15)6-8-21/h2-4,9,11-12,15,20H,5-8,10H2,1H3
InChIKeyZJQLKEJKSLZNOC-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.45
Rot. Bonds3

About N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43195070) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43195070
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC NameN-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2/c1-11(13-3-2-4-14(9-13)16(17,18)19)20-15-10-21-7-5-12(15)6-8-21/h2-4,9,11-12,15,20H,5-8,10H2,1H3
InChIKeyZJQLKEJKSLZNOC-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide
CID 43763469
N-[(1R)-1-(3-methylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364745
3-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclobutan-1-amine
CID 103561386
N-[1-(4-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195066
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
CID 43223825
1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
CID 43615085
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201388
3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 110894959
N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81374392
N-(2-cyclopentylethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 63450355
N-[(4-methylcyclohexyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 63464067
3-methylsulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 103786809

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43195070) is N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine is CC(NC1CN2CCC1CC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ZJQLKEJKSLZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-11(13-3-2-4-14(9-13)16(17,18)19)20-15-10-21-7-5-12(15)6-8-21/h2-4,9,11-12,15,20H,5-8,10H2,1H3.
What are the key properties of N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 298.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43195070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).