3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal

C9H15F3N2O — CID 63039054

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal
SMILESO=CCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O/c10-9(11,12)8-14-5-3-13(4-6-14)2-1-7-15/h7H,1-6,8H2
InChIKeyIBVQJKKIBMBILI-UHFFFAOYSA-N
MW224.23 g/mol
LogP0.76
Rot. Bonds4

About 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal

3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal (PubChem CID 63039054) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal
PubChem CID63039054
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal
SMILESO=CCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O/c10-9(11,12)8-14-5-3-13(4-6-14)2-1-7-15/h7H,1-6,8H2
InChIKeyIBVQJKKIBMBILI-UHFFFAOYSA-N
XLogP0.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal (CID 63039054) is 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal is O=CCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal?
The InChIKey is IBVQJKKIBMBILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c10-9(11,12)8-14-5-3-13(4-6-14)2-1-7-15/h7H,1-6,8H2.
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal?
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal has a molecular weight of 224.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanal is sourced from PubChem (CID 63039054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).