9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

C16H22ClFN2 — CID 107370684

IUPAC9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H22ClFN2/c1-2-19-13-9-14-4-3-5-15(10-13)20(14)16-7-11(17)6-12(18)8-16/h6-8,13-15,19H,2-5,9-10H2,1H3
InChIKeyKEVFPUURDKTBNC-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.98
Rot. Bonds3

About 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 107370684) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID107370684
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H22ClFN2/c1-2-19-13-9-14-4-3-5-15(10-13)20(14)16-7-11(17)6-12(18)8-16/h6-8,13-15,19H,2-5,9-10H2,1H3
InChIKeyKEVFPUURDKTBNC-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 107370684) is 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is CCNC1CC2CCCC(C1)N2c1cc(F)cc(Cl)c1.
What is the InChIKey of 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is KEVFPUURDKTBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-2-19-13-9-14-4-3-5-15(10-13)20(14)16-7-11(17)6-12(18)8-16/h6-8,13-15,19H,2-5,9-10H2,1H3.
What are the key properties of 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 296.82 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 107370684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).