3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine

C14H19ClFN3 — CID 107364585

IUPAC3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESNCC1(Nc2cc(F)cc(Cl)c2)CN2CCC1CC2
InChIInChI=1S/C14H19ClFN3/c15-11-5-12(16)7-13(6-11)18-14(8-17)9-19-3-1-10(14)2-4-19/h5-7,10,18H,1-4,8-9,17H2
InChIKeyWACGIQMNWYKGRT-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.31
Rot. Bonds3

About 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine

3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 107364585) has the molecular formula C14H19ClFN3 and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID107364585
Molecular FormulaC14H19ClFN3
Molecular Weight283.78 g/mol
Exact Mass283.13
IUPAC Name3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESNCC1(Nc2cc(F)cc(Cl)c2)CN2CCC1CC2
InChIInChI=1S/C14H19ClFN3/c15-11-5-12(16)7-13(6-11)18-14(8-17)9-19-3-1-10(14)2-4-19/h5-7,10,18H,1-4,8-9,17H2
InChIKeyWACGIQMNWYKGRT-UHFFFAOYSA-N
XLogP2.31
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 107364585) is 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine is NCC1(Nc2cc(F)cc(Cl)c2)CN2CCC1CC2.
What is the InChIKey of 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is WACGIQMNWYKGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3/c15-11-5-12(16)7-13(6-11)18-14(8-17)9-19-3-1-10(14)2-4-19/h5-7,10,18H,1-4,8-9,17H2.
What are the key properties of 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 283.78 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-chloro-5-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 107364585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).