[4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol

C14H8ClF11O3 — CID 139647946

About [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol

[4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (PubChem CID 139647946) has the molecular formula C14H8ClF11O3 and a molecular weight of 468.65 g/mol. Its IUPAC name is [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol.

Molecular Properties

• Compound Name: [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
• PubChem CID: 139647946
• Molecular Formula: C14H8ClF11O3
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.00
• IUPAC Name: [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
• SMILES: OCc1cc(Cl)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CO
• InChI: InChI=1S/C14H8ClF11O3/c15-7-1-5(3-27)6(4-28)2-8(7)29-10(17)9(16)11(18,19)12(20,21)13(22,23)14(24,25)26/h1-2,27-28H,3-4H2
• InChIKey: YIOZFBRWGVRJQS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?

The IUPAC name of [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (CID 139647946) is [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol.

What is the SMILES notation for [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?

The canonical SMILES for [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is OCc1cc(Cl)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CO.

What is the InChIKey of [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?

The InChIKey is YIOZFBRWGVRJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF11O3/c15-7-1-5(3-27)6(4-28)2-8(7)29-10(17)9(16)11(18,19)12(20,21)13(22,23)14(24,25)26/h1-2,27-28H,3-4H2.

What are the key properties of [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?

[4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol has a molecular weight of 468.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is sourced from PubChem (CID 139647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).