2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid

C12H19F3N4O2 — CID 175542488

IUPAC2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C2(CC#N)CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4.C2HF3O2/c1-13-4-6-14(7-5-13)10(2-3-11)8-12-9-10;3-2(4,5)1(6)7/h12H,2,4-9H2,1H3;(H,6,7)
InChIKeyVZKJIIOOPXKNLE-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.12
Rot. Bonds2

About 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid

2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175542488) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID175542488
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Name2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C2(CC#N)CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4.C2HF3O2/c1-13-4-6-14(7-5-13)10(2-3-11)8-12-9-10;3-2(4,5)1(6)7/h12H,2,4-9H2,1H3;(H,6,7)
InChIKeyVZKJIIOOPXKNLE-UHFFFAOYSA-N
XLogP0.12
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid (CID 175542488) is 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid is CN1CCN(C2(CC#N)CNC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VZKJIIOOPXKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4.C2HF3O2/c1-13-4-6-14(7-5-13)10(2-3-11)8-12-9-10;3-2(4,5)1(6)7/h12H,2,4-9H2,1H3;(H,6,7).
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid?
2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 308.30 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175542488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).