3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde

C12H19F3N2O2 — CID 62968446

IUPAC3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
SMILESO=CC1(CN2CCN(CC(F)(F)F)CC2)CCOC1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)8-17-4-2-16(3-5-17)7-11(9-18)1-6-19-10-11/h9H,1-8,10H2
InChIKeyYOWXUUZJUNKYCB-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.77
Rot. Bonds4

About 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde

3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde (PubChem CID 62968446) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
PubChem CID62968446
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
SMILESO=CC1(CN2CCN(CC(F)(F)F)CC2)CCOC1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)8-17-4-2-16(3-5-17)7-11(9-18)1-6-19-10-11/h9H,1-8,10H2
InChIKeyYOWXUUZJUNKYCB-UHFFFAOYSA-N
XLogP0.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde (CID 62968446) is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde is O=CC1(CN2CCN(CC(F)(F)F)CC2)CCOC1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
The InChIKey is YOWXUUZJUNKYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c13-12(14,15)8-17-4-2-16(3-5-17)7-11(9-18)1-6-19-10-11/h9H,1-8,10H2.
What are the key properties of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde has a molecular weight of 280.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 62968446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).