4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde

C15H7F5O — CID 71377605

IUPAC4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde
SMILESO=Cc1ccc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H7F5O/c16-11-10(12(17)14(19)15(20)13(11)18)6-5-8-1-3-9(7-21)4-2-8/h1-7H
InChIKeyAPVGPJKAGYWVLI-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.36
Rot. Bonds3

About 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde

4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde (PubChem CID 71377605) has the molecular formula C15H7F5O and a molecular weight of 298.21 g/mol. Its IUPAC name is 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde
PubChem CID71377605
Molecular FormulaC15H7F5O
Molecular Weight298.21 g/mol
Exact Mass298.04
IUPAC Name4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde
SMILESO=Cc1ccc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H7F5O/c16-11-10(12(17)14(19)15(20)13(11)18)6-5-8-1-3-9(7-21)4-2-8/h1-7H
InChIKeyAPVGPJKAGYWVLI-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde?
The IUPAC name of 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde (CID 71377605) is 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde?
The canonical SMILES for 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde is O=Cc1ccc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde?
The InChIKey is APVGPJKAGYWVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5O/c16-11-10(12(17)14(19)15(20)13(11)18)6-5-8-1-3-9(7-21)4-2-8/h1-7H.
What are the key properties of 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde?
4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde has a molecular weight of 298.21 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]benzaldehyde is sourced from PubChem (CID 71377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).