3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde

C22H17F3O3 — CID 165416818

IUPAC3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)F)c(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C22H17F3O3/c23-22(24,25)15-28-21-11-10-17(13-26)12-19(21)18-8-4-5-9-20(18)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyINGCLORTPFEFHB-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.69
Rot. Bonds7

About 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde

3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 165416818) has the molecular formula C22H17F3O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID165416818
Molecular FormulaC22H17F3O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)F)c(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C22H17F3O3/c23-22(24,25)15-28-21-11-10-17(13-26)12-19(21)18-8-4-5-9-20(18)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyINGCLORTPFEFHB-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.69
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-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde (CID 165416818) is 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde is O=Cc1ccc(OCC(F)(F)F)c(-c2ccccc2OCc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is INGCLORTPFEFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O3/c23-22(24,25)15-28-21-11-10-17(13-26)12-19(21)18-8-4-5-9-20(18)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde?
3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 386.37 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 165416818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).