3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C15H15ClF3N3 — CID 71208926

IUPAC3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(CC(F)(F)F)(C1)N2
InChIInChI=1S/C15H15ClF3N3/c16-11-3-10(5-21-6-11)13(9-20)4-12-1-2-14(7-13,22-12)8-15(17,18)19/h3,5-6,12,22H,1-2,4,7-8H2
InChIKeyHIEYCMVTCHTFIS-UHFFFAOYSA-N
MW329.75 g/mol
LogP3.73
Rot. Bonds2

About 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 71208926) has the molecular formula C15H15ClF3N3 and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID71208926
Molecular FormulaC15H15ClF3N3
Molecular Weight329.75 g/mol
Exact Mass329.09
IUPAC Name3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(CC(F)(F)F)(C1)N2
InChIInChI=1S/C15H15ClF3N3/c16-11-3-10(5-21-6-11)13(9-20)4-12-1-2-14(7-13,22-12)8-15(17,18)19/h3,5-6,12,22H,1-2,4,7-8H2
InChIKeyHIEYCMVTCHTFIS-UHFFFAOYSA-N
XLogP3.73
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 71208926) is 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(c2cncc(Cl)c2)CC2CCC(CC(F)(F)F)(C1)N2.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is HIEYCMVTCHTFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3/c16-11-3-10(5-21-6-11)13(9-20)4-12-1-2-14(7-13,22-12)8-15(17,18)19/h3,5-6,12,22H,1-2,4,7-8H2.
What are the key properties of 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 329.75 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 71208926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).