2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde

C19H14F8O2 — CID 139491672

About 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde

2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde (PubChem CID 139491672) has the molecular formula C19H14F8O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde.

Molecular Properties

• Compound Name: 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde
• PubChem CID: 139491672
• Molecular Formula: C19H14F8O2
• Molecular Weight: 426.30 g/mol
• Exact Mass: 426.09
• IUPAC Name: 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde
• SMILES: CC(C)c1cc(C=O)c(F)c(F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C19H14F8O2/c1-9(2)13-7-11(8-28)15(20)16(21)14(13)10-3-5-12(6-4-10)17(29,18(22,23)24)19(25,26)27/h3-9,29H,1-2H3
• InChIKey: FIJFAXOSZLPOJE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.30
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde?

The IUPAC name of 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde (CID 139491672) is 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde.

What is the SMILES notation for 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde?

The canonical SMILES for 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde is CC(C)c1cc(C=O)c(F)c(F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde?

The InChIKey is FIJFAXOSZLPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F8O2/c1-9(2)13-7-11(8-28)15(20)16(21)14(13)10-3-5-12(6-4-10)17(29,18(22,23)24)19(25,26)27/h3-9,29H,1-2H3.

What are the key properties of 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde?

2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde has a molecular weight of 426.30 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-propan-2-ylbenzaldehyde is sourced from PubChem (CID 139491672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).