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

C14H8BrF11O3 — CID 139647929

IUPAC[2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
SMILESOCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CO)cc1Br
InChIInChI=1S/C14H8BrF11O3/c15-7-1-6(4-28)8(2-5(7)3-27)29-10(17)9(16)11(18,19)12(20,21)13(22,23)14(24,25)26/h1-2,27-28H,3-4H2
InChIKeyNAYSPSAVDKACEY-UHFFFAOYSA-N
MW513.10 g/mol
LogP5.39
Rot. Bonds7

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

[2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (PubChem CID 139647929) has the molecular formula C14H8BrF11O3 and a molecular weight of 513.10 g/mol. Its IUPAC name is [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
PubChem CID139647929
Molecular FormulaC14H8BrF11O3
Molecular Weight513.10 g/mol
Exact Mass511.95
IUPAC Name[2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
SMILESOCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CO)cc1Br
InChIInChI=1S/C14H8BrF11O3/c15-7-1-6(4-28)8(2-5(7)3-27)29-10(17)9(16)11(18,19)12(20,21)13(22,23)14(24,25)26/h1-2,27-28H,3-4H2
InChIKeyNAYSPSAVDKACEY-UHFFFAOYSA-N
XLogP5.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.10
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The IUPAC name of [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (CID 139647929) is [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol.
What is the SMILES notation for [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The canonical SMILES for [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is OCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CO)cc1Br.
What is the InChIKey of [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The InChIKey is NAYSPSAVDKACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF11O3/c15-7-1-6(4-28)8(2-5(7)3-27)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 [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
[2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol has a molecular weight of 513.10 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is sourced from PubChem (CID 139647929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).