5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde

C8H13F3N2O — CID 174576382

IUPAC5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde
SMILESCC1(C)CN(C(F)(F)F)C(C=O)CN1
InChIInChI=1S/C8H13F3N2O/c1-7(2)5-13(8(9,10)11)6(4-14)3-12-7/h4,6,12H,3,5H2,1-2H3
InChIKeyFTUFDIMPMVKHBS-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.76
Rot. Bonds1

About 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde

5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde (PubChem CID 174576382) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde.

Molecular Properties

Compound Name5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde
PubChem CID174576382
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde
SMILESCC1(C)CN(C(F)(F)F)C(C=O)CN1
InChIInChI=1S/C8H13F3N2O/c1-7(2)5-13(8(9,10)11)6(4-14)3-12-7/h4,6,12H,3,5H2,1-2H3
InChIKeyFTUFDIMPMVKHBS-UHFFFAOYSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)piperazine-2-carbaldehyde
CID 155673434
(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
CID 157334875
(3S,5R)-3,5-dimethyl-1-pentan-3-ylpiperazine;2,2,2-trifluoroacetaldehyde
CID 157683297
1-(2-Fluoroethyl)piperazine-2-carbaldehyde
CID 174440577
1-(2,2,2-Trifluoroethyl)piperazine-2-carbaldehyde
CID 174862763
1-(1,2,2-Trifluoroethyl)piperazine-2-carbaldehyde
CID 174862765
(3S)-3-fluoropiperazine-2-carbaldehyde
CID 88145966
2,4-Dimethylpiperazine-2-carbaldehyde
CID 59942681
1-Methylpiperazine-2-carbaldehyde
CID 87600106
4-Methylpiperazine-2-carbaldehyde
CID 88855945
4-Tert-butylpiperazine-2-carbaldehyde
CID 90933726
2-Methyl-2-(2-methylpiperazin-1-yl)propanal
CID 141505443

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde?
The IUPAC name of 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde (CID 174576382) is 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde.
What is the SMILES notation for 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde?
The canonical SMILES for 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde is CC1(C)CN(C(F)(F)F)C(C=O)CN1.
What is the InChIKey of 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde?
The InChIKey is FTUFDIMPMVKHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-7(2)5-13(8(9,10)11)6(4-14)3-12-7/h4,6,12H,3,5H2,1-2H3.
What are the key properties of 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde?
5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde has a molecular weight of 210.20 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174576382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).