N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H19Cl2FN2 — CID 43545077

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H19Cl2FN2/c1-9(14-11(16)2-3-12(18)15(14)17)19-13-8-20-6-4-10(13)5-7-20/h2-3,9-10,13,19H,4-8H2,1H3
InChIKeyZXFZUESJBLQPCF-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.88
Rot. Bonds3

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43545077) has the molecular formula C15H19Cl2FN2 and a molecular weight of 317.24 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43545077
Molecular FormulaC15H19Cl2FN2
Molecular Weight317.24 g/mol
Exact Mass316.09
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H19Cl2FN2/c1-9(14-11(16)2-3-12(18)15(14)17)19-13-8-20-6-4-10(13)5-7-20/h2-3,9-10,13,19H,4-8H2,1H3
InChIKeyZXFZUESJBLQPCF-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 24747073
N-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 16192673
1-(2-(2-Chlorophenyl)-1-(3-fluorophenyl)ethyl)piperazine
CID 44414690
1-(2-(2-Chlorophenyl)-1-(4-fluorophenyl)ethyl)piperazine
CID 44414692
1-(2-(2-Chlorophenyl)-1-(2-fluorophenyl)ethyl)piperazine
CID 44414762
(2-Chloro-benzyl)-[(2R,3R)-2-(2,2-diphenyl-ethyl)-1-aza-bicyclo[2.2.2]oct-3-yl]-amine
CID 10202046
1-((2-Chloro-6-fluorophenyl)methyl)piperazine
CID 735737
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 12005655
(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-chloro-benzyl)-amine
CID 44275987
(2-Chloro-benzyl)-[(2S,3S)-2-(3-chloro-phenyl)-1-aza-bicyclo[2.2.2]oct-3-yl]-amine
CID 44346524
1-(2-(2,4-Dichlorophenyl)-1-phenylethyl)piperazine
CID 44414760
1-(2-(2,6-Dichlorophenyl)-1-phenylethyl)piperazine
CID 44414780

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43545077) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is CC(NC1CN2CCC1CC2)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ZXFZUESJBLQPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2FN2/c1-9(14-11(16)2-3-12(18)15(14)17)19-13-8-20-6-4-10(13)5-7-20/h2-3,9-10,13,19H,4-8H2,1H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 317.24 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43545077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).