4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid

C13H22F3N3O3 — CID 175358290

IUPAC4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C2CCN(C=O)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3O.C2HF3O2/c1-12-6-8-14(9-7-12)11-2-4-13(10-15)5-3-11;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7)
InChIKeyMYPXZZXFGNPQSW-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.49
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid

4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 175358290) has the molecular formula C13H22F3N3O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID175358290
Molecular FormulaC13H22F3N3O3
Molecular Weight325.33 g/mol
Exact Mass325.16
IUPAC Name4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C2CCN(C=O)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3O.C2HF3O2/c1-12-6-8-14(9-7-12)11-2-4-13(10-15)5-3-11;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7)
InChIKeyMYPXZZXFGNPQSW-UHFFFAOYSA-N
XLogP0.49
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid (CID 175358290) is 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid is CN1CCN(C2CCN(C=O)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is MYPXZZXFGNPQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O.C2HF3O2/c1-12-6-8-14(9-7-12)11-2-4-13(10-15)5-3-11;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7).
What are the key properties of 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid?
4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 325.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)piperidine-1-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175358290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).