2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde

C19H16F6O4 — CID 88893272

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
SMILESO=CCOc1ccc(C(c2ccc(OCCO)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F6O4/c20-18(21,22)17(19(23,24)25,13-1-5-15(6-2-13)28-11-9-26)14-3-7-16(8-4-14)29-12-10-27/h1-9,27H,10-12H2
InChIKeyYBVLDFHPXLKKES-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.05
Rot. Bonds8

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde

2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde (PubChem CID 88893272) has the molecular formula C19H16F6O4 and a molecular weight of 422.32 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
PubChem CID88893272
Molecular FormulaC19H16F6O4
Molecular Weight422.32 g/mol
Exact Mass422.10
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
SMILESO=CCOc1ccc(C(c2ccc(OCCO)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F6O4/c20-18(21,22)17(19(23,24)25,13-1-5-15(6-2-13)28-11-9-26)14-3-7-16(8-4-14)29-12-10-27/h1-9,27H,10-12H2
InChIKeyYBVLDFHPXLKKES-UHFFFAOYSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde (CID 88893272) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde is O=CCOc1ccc(C(c2ccc(OCCO)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde?
The InChIKey is YBVLDFHPXLKKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O4/c20-18(21,22)17(19(23,24)25,13-1-5-15(6-2-13)28-11-9-26)14-3-7-16(8-4-14)29-12-10-27/h1-9,27H,10-12H2.
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde?
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde has a molecular weight of 422.32 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde is sourced from PubChem (CID 88893272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).