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

C13H13F3N2O2 — CID 53426536

IUPAC4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)12(20)18-7-5-17(6-8-18)11-3-1-10(9-19)2-4-11/h1-4,9H,5-8H2
InChIKeyHWSBEWFVRYNALS-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.71
Rot. Bonds2

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

4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde (PubChem CID 53426536) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
PubChem CID53426536
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)12(20)18-7-5-17(6-8-18)11-3-1-10(9-19)2-4-11/h1-4,9H,5-8H2
InChIKeyHWSBEWFVRYNALS-UHFFFAOYSA-N
XLogP1.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
CID 59466466
(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050019
2-bromo-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
CID 168870112
2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169339207
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde
CID 59370187
2,2,2-trifluoro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 62491643
4-(4-oxopiperidin-1-yl)benzaldehyde
CID 12717443
[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91749996
(E)-3-(furan-2-yl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050595
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde (CID 53426536) is 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
The InChIKey is HWSBEWFVRYNALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)12(20)18-7-5-17(6-8-18)11-3-1-10(9-19)2-4-11/h1-4,9H,5-8H2.
What are the key properties of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde?
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde has a molecular weight of 286.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 53426536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).