2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C12H18F3N3 — CID 103371718

IUPAC2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C12H18F3N3/c1-18(7-8(6-16)12(13,14)15)11-4-9-2-3-10(5-11)17-9/h8-11,17H,2-5,7H2,1H3
InChIKeyYRDIVFSLGNBGGO-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.90
Rot. Bonds3

About 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371718) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371718
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C12H18F3N3/c1-18(7-8(6-16)12(13,14)15)11-4-9-2-3-10(5-11)17-9/h8-11,17H,2-5,7H2,1H3
InChIKeyYRDIVFSLGNBGGO-UHFFFAOYSA-N
XLogP1.90
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile 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 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103371718) is 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2.
What is the InChIKey of 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is YRDIVFSLGNBGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-18(7-8(6-16)12(13,14)15)11-4-9-2-3-10(5-11)17-9/h8-11,17H,2-5,7H2,1H3.
What are the key properties of 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 261.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).