3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane

C14H16F3N — CID 19802608

IUPAC3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc(C2CN3CCC2CC3)c1
InChIInChI=1S/C14H16F3N/c15-14(16,17)12-3-1-2-11(8-12)13-9-18-6-4-10(13)5-7-18/h1-3,8,10,13H,4-7,9H2
InChIKeyRHLLYWFOOIXSCR-UHFFFAOYSA-N
MW255.28 g/mol
LogP3.51
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane

3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 19802608) has the molecular formula C14H16F3N and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
PubChem CID19802608
Molecular FormulaC14H16F3N
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc(C2CN3CCC2CC3)c1
InChIInChI=1S/C14H16F3N/c15-14(16,17)12-3-1-2-11(8-12)13-9-18-6-4-10(13)5-7-18/h1-3,8,10,13H,4-7,9H2
InChIKeyRHLLYWFOOIXSCR-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Phenylquinuclidine
CID 604334
3-(4-Phenylphenyl)-1-azabicyclo[2.2.2]octane
CID 9795241
3-(3,5-Dimethylphenyl)-1-propylpiperidine
CID 10775901
3-((E)-2-(4-Phenylphenyl)ethenyl)-1-azabicyclo(2.2.2)octane
CID 19077549
3-[2-(4-Phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane
CID 19077556
3-Benzhydrylquinuclidine
CID 23169640
3-Benzyl-1-butyl-1-azonia-bicyclo[2.2.2]octane
CID 16682275
Quinulcidine, 3-benzylideno-
CID 5364095
(S)-1-Propyl-3-m-tolyl-piperidine
CID 10420915
1-Propyl-4-(3-trifluoromethyl-phenyl)-piperidine
CID 22397830
1-Propyl-3-(3-trifluoromethyl-phenyl)-pyrrolidine
CID 44460502
(S)-1-Propyl-3-(3-propyl-phenyl)-piperidine
CID 10060449

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane (CID 19802608) is 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cccc(C2CN3CCC2CC3)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is RHLLYWFOOIXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N/c15-14(16,17)12-3-1-2-11(8-12)13-9-18-6-4-10(13)5-7-18/h1-3,8,10,13H,4-7,9H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 255.28 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19802608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).