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

C13H22F5N3O2 — CID 126573271

IUPAC1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid
SMILESFC(F)CN1CCN(CCC2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21F2N3.C2HF3O2/c12-11(13)9-16-5-3-15(4-6-16)2-1-10-7-14-8-10;3-2(4,5)1(6)7/h10-11,14H,1-9H2;(H,6,7)
InChIKeyIKKJAKNDEQPQTH-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.11
Rot. Bonds5

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

1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid (PubChem CID 126573271) has the molecular formula C13H22F5N3O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid
PubChem CID126573271
Molecular FormulaC13H22F5N3O2
Molecular Weight347.33 g/mol
Exact Mass347.16
IUPAC Name1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid
SMILESFC(F)CN1CCN(CCC2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21F2N3.C2HF3O2/c12-11(13)9-16-5-3-15(4-6-16)2-1-10-7-14-8-10;3-2(4,5)1(6)7/h10-11,14H,1-9H2;(H,6,7)
InChIKeyIKKJAKNDEQPQTH-UHFFFAOYSA-N
XLogP1.11
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid 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 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid (CID 126573271) is 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid is FC(F)CN1CCN(CCC2CNC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is IKKJAKNDEQPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3.C2HF3O2/c12-11(13)9-16-5-3-15(4-6-16)2-1-10-7-14-8-10;3-2(4,5)1(6)7/h10-11,14H,1-9H2;(H,6,7).
What are the key properties of 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid?
1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 347.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-yl)ethyl]-4-(2,2-difluoroethyl)piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126573271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).