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

C13H20F3N3 — CID 103371719

IUPAC2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C13H20F3N3/c1-2-19(8-9(7-17)13(14,15)16)12-5-10-3-4-11(6-12)18-10/h9-12,18H,2-6,8H2,1H3
InChIKeyVEOMVYYOBSZXRO-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.29
Rot. Bonds4

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

2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371719) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371719
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C13H20F3N3/c1-2-19(8-9(7-17)13(14,15)16)12-5-10-3-4-11(6-12)18-10/h9-12,18H,2-6,8H2,1H3
InChIKeyVEOMVYYOBSZXRO-UHFFFAOYSA-N
XLogP2.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103371719) is 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2.
What is the InChIKey of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is VEOMVYYOBSZXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-2-19(8-9(7-17)13(14,15)16)12-5-10-3-4-11(6-12)18-10/h9-12,18H,2-6,8H2,1H3.
What are the key properties of 2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 275.32 g/mol, XLogP of 2.29, 4 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(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).