3-(trifluoromethoxy)azetidine-1-carbaldehyde

C5H6F3NO2 — CID 172722949

IUPAC3-(trifluoromethoxy)azetidine-1-carbaldehyde
SMILESO=CN1CC(OC(F)(F)F)C1
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)11-4-1-9(2-4)3-10/h3-4H,1-2H2
InChIKeyGTKQDYILCNINGZ-UHFFFAOYSA-N
MW169.10 g/mol
LogP0.36
Rot. Bonds2

About 3-(trifluoromethoxy)azetidine-1-carbaldehyde

3-(trifluoromethoxy)azetidine-1-carbaldehyde (PubChem CID 172722949) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is 3-(trifluoromethoxy)azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-(trifluoromethoxy)azetidine-1-carbaldehyde
PubChem CID172722949
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name3-(trifluoromethoxy)azetidine-1-carbaldehyde
SMILESO=CN1CC(OC(F)(F)F)C1
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)11-4-1-9(2-4)3-10/h3-4H,1-2H2
InChIKeyGTKQDYILCNINGZ-UHFFFAOYSA-N
XLogP0.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethoxy)azetidine-1-carbaldehyde?
The IUPAC name of 3-(trifluoromethoxy)azetidine-1-carbaldehyde (CID 172722949) is 3-(trifluoromethoxy)azetidine-1-carbaldehyde.
What is the SMILES notation for 3-(trifluoromethoxy)azetidine-1-carbaldehyde?
The canonical SMILES for 3-(trifluoromethoxy)azetidine-1-carbaldehyde is O=CN1CC(OC(F)(F)F)C1.
What is the InChIKey of 3-(trifluoromethoxy)azetidine-1-carbaldehyde?
The InChIKey is GTKQDYILCNINGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2/c6-5(7,8)11-4-1-9(2-4)3-10/h3-4H,1-2H2.
What are the key properties of 3-(trifluoromethoxy)azetidine-1-carbaldehyde?
3-(trifluoromethoxy)azetidine-1-carbaldehyde has a molecular weight of 169.10 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)azetidine-1-carbaldehyde is sourced from PubChem (CID 172722949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).