3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde

C13H15F2NO2 — CID 140746892

IUPAC3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN2CC(CF)C2)c(F)c1
InChIInChI=1S/C13H15F2NO2/c14-6-11-7-16(8-11)3-4-18-13-2-1-10(9-17)5-12(13)15/h1-2,5,9,11H,3-4,6-8H2
InChIKeyZWQOYPUQTBPVHF-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.92
Rot. Bonds6

About 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde

3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde (PubChem CID 140746892) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde
PubChem CID140746892
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCN2CC(CF)C2)c(F)c1
InChIInChI=1S/C13H15F2NO2/c14-6-11-7-16(8-11)3-4-18-13-2-1-10(9-17)5-12(13)15/h1-2,5,9,11H,3-4,6-8H2
InChIKeyZWQOYPUQTBPVHF-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.92
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 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde?
The IUPAC name of 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde (CID 140746892) is 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde is O=Cc1ccc(OCCN2CC(CF)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde?
The InChIKey is ZWQOYPUQTBPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-6-11-7-16(8-11)3-4-18-13-2-1-10(9-17)5-12(13)15/h1-2,5,9,11H,3-4,6-8H2.
What are the key properties of 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde?
3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde has a molecular weight of 255.26 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]benzaldehyde is sourced from PubChem (CID 140746892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).