4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde

C19H14F6O4 — CID 19038420

IUPAC4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H14F6O4/c20-17(21,11-28-15-5-1-13(9-26)2-6-15)19(24,25)18(22,23)12-29-16-7-3-14(10-27)4-8-16/h1-10H,11-12H2
InChIKeyFFAANOACJMWJEI-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.68
Rot. Bonds10

About 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde

4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde (PubChem CID 19038420) has the molecular formula C19H14F6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde
PubChem CID19038420
Molecular FormulaC19H14F6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Name4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H14F6O4/c20-17(21,11-28-15-5-1-13(9-26)2-6-15)19(24,25)18(22,23)12-29-16-7-3-14(10-27)4-8-16/h1-10H,11-12H2
InChIKeyFFAANOACJMWJEI-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde?
The IUPAC name of 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde (CID 19038420) is 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde.
What is the SMILES notation for 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde?
The canonical SMILES for 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde is O=Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)COc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde?
The InChIKey is FFAANOACJMWJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4/c20-17(21,11-28-15-5-1-13(9-26)2-6-15)19(24,25)18(22,23)12-29-16-7-3-14(10-27)4-8-16/h1-10H,11-12H2.
What are the key properties of 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde?
4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde has a molecular weight of 420.31 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde is sourced from PubChem (CID 19038420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).