2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C9H14F3N3 — CID 103371771

IUPAC2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)C1CNC1
InChIInChI=1S/C9H14F3N3/c1-2-15(8-4-14-5-8)6-7(3-13)9(10,11)12/h7-8,14H,2,4-6H2,1H3
InChIKeyOPLCOWIGIVRXEV-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.98
Rot. Bonds4

About 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371771) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371771
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)C1CNC1
InChIInChI=1S/C9H14F3N3/c1-2-15(8-4-14-5-8)6-7(3-13)9(10,11)12/h7-8,14H,2,4-6H2,1H3
InChIKeyOPLCOWIGIVRXEV-UHFFFAOYSA-N
XLogP0.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103371771) is 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCN(CC(C#N)C(F)(F)F)C1CNC1.
What is the InChIKey of 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is OPLCOWIGIVRXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-2-15(8-4-14-5-8)6-7(3-13)9(10,11)12/h7-8,14H,2,4-6H2,1H3.
What are the key properties of 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 221.23 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[azetidin-3-yl(ethyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).