4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde

C15H8F6O2 — CID 172650719

IUPAC4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)F)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C15H8F6O2/c16-11-4-9(5-12(17)14(11)18)10-3-8(6-22)1-2-13(10)23-7-15(19,20)21/h1-6H,7H2
InChIKeyJHHJIYICUGGMDI-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.52
Rot. Bonds4

About 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde

4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde (PubChem CID 172650719) has the molecular formula C15H8F6O2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde
PubChem CID172650719
Molecular FormulaC15H8F6O2
Molecular Weight334.22 g/mol
Exact Mass334.04
IUPAC Name4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)F)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C15H8F6O2/c16-11-4-9(5-12(17)14(11)18)10-3-8(6-22)1-2-13(10)23-7-15(19,20)21/h1-6H,7H2
InChIKeyJHHJIYICUGGMDI-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde (CID 172650719) is 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde is O=Cc1ccc(OCC(F)(F)F)c(-c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde?
The InChIKey is JHHJIYICUGGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O2/c16-11-4-9(5-12(17)14(11)18)10-3-8(6-22)1-2-13(10)23-7-15(19,20)21/h1-6H,7H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde?
4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde has a molecular weight of 334.22 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)-3-(3,4,5-trifluorophenyl)benzaldehyde is sourced from PubChem (CID 172650719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).