4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde

C11H18F3NO3 — CID 107486440

IUPAC4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde
SMILESO=CC1(CN(CCO)CC(F)(F)F)CCOCC1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-15(3-4-16)7-10(9-17)1-5-18-6-2-10/h9,16H,1-8H2
InChIKeyJZIIBGZAZREMBL-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.84
Rot. Bonds6

About 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde

4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde (PubChem CID 107486440) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde
PubChem CID107486440
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde
SMILESO=CC1(CN(CCO)CC(F)(F)F)CCOCC1
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)8-15(3-4-16)7-10(9-17)1-5-18-6-2-10/h9,16H,1-8H2
InChIKeyJZIIBGZAZREMBL-UHFFFAOYSA-N
XLogP0.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
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 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde (CID 107486440) is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde is O=CC1(CN(CCO)CC(F)(F)F)CCOCC1.
What is the InChIKey of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde?
The InChIKey is JZIIBGZAZREMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c12-11(13,14)8-15(3-4-16)7-10(9-17)1-5-18-6-2-10/h9,16H,1-8H2.
What are the key properties of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde?
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde has a molecular weight of 269.26 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 107486440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).