N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H20ClFN2 — CID 43763532

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H20ClFN2/c1-10(13-3-2-12(17)8-14(13)16)18-15-9-19-6-4-11(15)5-7-19/h2-3,8,10-11,15,18H,4-7,9H2,1H3
InChIKeyDOSJWIJSXPSSPA-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.22
Rot. Bonds3

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43763532) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43763532
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(NC1CN2CCC1CC2)c1ccc(F)cc1Cl
InChIInChI=1S/C15H20ClFN2/c1-10(13-3-2-12(17)8-14(13)16)18-15-9-19-6-4-11(15)5-7-19/h2-3,8,10-11,15,18H,4-7,9H2,1H3
InChIKeyDOSJWIJSXPSSPA-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 82774176
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43545077
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210865
N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81374392
N-[1-(2-bromophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195061
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81296909
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
N-[1-(2,4,6-trimethylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195096
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43781099
4-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 122034889
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438888
N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195070

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43763532) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is CC(NC1CN2CCC1CC2)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is DOSJWIJSXPSSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c1-10(13-3-2-12(17)8-14(13)16)18-15-9-19-6-4-11(15)5-7-19/h2-3,8,10-11,15,18H,4-7,9H2,1H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 282.79 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43763532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).