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

C13H15F3N2O — CID 62968933

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-17-5-7-18(8-6-17)12-4-2-1-3-11(12)9-19/h1-4,9H,5-8,10H2
InChIKeyRETCTDLZKKYLSD-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.18
Rot. Bonds3

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

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde (PubChem CID 62968933) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde
PubChem CID62968933
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccccc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-17-5-7-18(8-6-17)12-4-2-1-3-11(12)9-19/h1-4,9H,5-8,10H2
InChIKeyRETCTDLZKKYLSD-UHFFFAOYSA-N
XLogP2.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.18
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 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde (CID 62968933) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde is O=Cc1ccccc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde?
The InChIKey is RETCTDLZKKYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)10-17-5-7-18(8-6-17)12-4-2-1-3-11(12)9-19/h1-4,9H,5-8,10H2.
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde has a molecular weight of 272.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 62968933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).