3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal

C14H16F2O3 — CID 118420546

IUPAC3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal
SMILESO=CC(Cc1cc(F)ccc1F)OC1CCCCO1
InChIInChI=1S/C14H16F2O3/c15-11-4-5-13(16)10(7-11)8-12(9-17)19-14-3-1-2-6-18-14/h4-5,7,9,12,14H,1-3,6,8H2
InChIKeyFXWYPWJGZMBOAN-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.62
Rot. Bonds5

About 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal

3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal (PubChem CID 118420546) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal
PubChem CID118420546
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal
SMILESO=CC(Cc1cc(F)ccc1F)OC1CCCCO1
InChIInChI=1S/C14H16F2O3/c15-11-4-5-13(16)10(7-11)8-12(9-17)19-14-3-1-2-6-18-14/h4-5,7,9,12,14H,1-3,6,8H2
InChIKeyFXWYPWJGZMBOAN-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.62
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-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal?
The IUPAC name of 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal (CID 118420546) is 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal.
What is the SMILES notation for 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal?
The canonical SMILES for 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal is O=CC(Cc1cc(F)ccc1F)OC1CCCCO1.
What is the InChIKey of 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal?
The InChIKey is FXWYPWJGZMBOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c15-11-4-5-13(16)10(7-11)8-12(9-17)19-14-3-1-2-6-18-14/h4-5,7,9,12,14H,1-3,6,8H2.
What are the key properties of 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal?
3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal has a molecular weight of 270.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propanal is sourced from PubChem (CID 118420546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).