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

C13H23F3N2O — CID 55141552

IUPAC2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal
SMILESCCCC(C)(C=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-3-4-12(2,11-19)9-17-5-7-18(8-6-17)10-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyINIBZZDGYSZXAF-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.17
Rot. Bonds6

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

2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal (PubChem CID 55141552) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal.

Molecular Properties

Compound Name2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal
PubChem CID55141552
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal
SMILESCCCC(C)(C=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-3-4-12(2,11-19)9-17-5-7-18(8-6-17)10-13(14,15)16/h11H,3-10H2,1-2H3
InChIKeyINIBZZDGYSZXAF-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.17
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-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal?
The IUPAC name of 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal (CID 55141552) is 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal.
What is the SMILES notation for 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal?
The canonical SMILES for 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal is CCCC(C)(C=O)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal?
The InChIKey is INIBZZDGYSZXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-3-4-12(2,11-19)9-17-5-7-18(8-6-17)10-13(14,15)16/h11H,3-10H2,1-2H3.
What are the key properties of 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal?
2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal has a molecular weight of 280.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pentanal is sourced from PubChem (CID 55141552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).