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

C14H22F3N3 — CID 103371720

IUPAC2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C14H22F3N3/c1-2-5-20(9-10(8-18)14(15,16)17)13-6-11-3-4-12(7-13)19-11/h10-13,19H,2-7,9H2,1H3
InChIKeyZNOHKKIITVASOT-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.68
Rot. Bonds5

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

2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371720) has the molecular formula C14H22F3N3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371720
Molecular FormulaC14H22F3N3
Molecular Weight289.34 g/mol
Exact Mass289.18
IUPAC Name2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C14H22F3N3/c1-2-5-20(9-10(8-18)14(15,16)17)13-6-11-3-4-12(7-13)19-11/h10-13,19H,2-7,9H2,1H3
InChIKeyZNOHKKIITVASOT-UHFFFAOYSA-N
XLogP2.68
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.68
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(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103371720) is 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCCN(CC(C#N)C(F)(F)F)C1CC2CCC(C1)N2.
What is the InChIKey of 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is ZNOHKKIITVASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3/c1-2-5-20(9-10(8-18)14(15,16)17)13-6-11-3-4-12(7-13)19-11/h10-13,19H,2-7,9H2,1H3.
What are the key properties of 2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 289.34 g/mol, XLogP of 2.68, 5 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(propyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).