1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid

C14H19F3N4O2 — CID 126573280

IUPAC1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(C#N)CCN(CCC2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4.C2HF3O2/c13-9-12(10-14)2-5-16(6-3-12)4-1-11-7-15-8-11;3-2(4,5)1(6)7/h11,15H,1-8H2;(H,6,7)
InChIKeyUKPITCOWTAYRLE-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.36
Rot. Bonds3

About 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid

1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 126573280) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid
PubChem CID126573280
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(C#N)CCN(CCC2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4.C2HF3O2/c13-9-12(10-14)2-5-16(6-3-12)4-1-11-7-15-8-11;3-2(4,5)1(6)7/h11,15H,1-8H2;(H,6,7)
InChIKeyUKPITCOWTAYRLE-UHFFFAOYSA-N
XLogP1.36
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid (CID 126573280) is 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid is N#CC1(C#N)CCN(CCC2CNC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is UKPITCOWTAYRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4.C2HF3O2/c13-9-12(10-14)2-5-16(6-3-12)4-1-11-7-15-8-11;3-2(4,5)1(6)7/h11,15H,1-8H2;(H,6,7).
What are the key properties of 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 332.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-yl)ethyl]piperidine-4,4-dicarbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126573280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).