3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde

C9H15F3N2O — CID 153682207

IUPAC3-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde
SMILESCC1CN(CCN1CCC(F)(F)F)C=O
InChIInChI=1S/C9H15F3N2O/c1-8-6-13(7-15)4-5-14(8)3-2-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyAJFZDQOVWVSTQE-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.50
Rot. Bonds2

About 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde

3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde (PubChem CID 153682207) has the molecular formula C9H15F3N2O and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde
PubChem CID153682207
Molecular FormulaC9H15F3N2O
Molecular Weight224.22 g/mol
Exact Mass224.11
IUPAC Name3-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde
SMILESCC1CN(CCN1CCC(F)(F)F)C=O
InChIInChI=1S/C9H15F3N2O/c1-8-6-13(7-15)4-5-14(8)3-2-9(10,11)12/h7-8H,2-6H2,1H3
InChIKeyAJFZDQOVWVSTQE-UHFFFAOYSA-N
XLogP1.50
TPSA23.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity220

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde?
The IUPAC name of 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde (CID 153682207) is 3-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde?
The canonical SMILES for 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde is CC1CN(CCN1CCC(F)(F)F)C=O.
What is the InChIKey of 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde?
The InChIKey is AJFZDQOVWVSTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-8-6-13(7-15)4-5-14(8)3-2-9(10,11)12/h7-8H,2-6H2,1H3.
What are the key properties of 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde?
3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde has a molecular weight of 224.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 153682207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).