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

C14H8BrF11O3 — CID 139647951

IUPAC[4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
SMILESOCc1cc(Br)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CO
InChIInChI=1S/C14H8BrF11O3/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
InChIKeyBGOURJYQBWYATE-UHFFFAOYSA-N
MW513.10 g/mol
LogP5.39
Rot. Bonds7

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

[4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (PubChem CID 139647951) has the molecular formula C14H8BrF11O3 and a molecular weight of 513.10 g/mol. Its IUPAC name is [4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol.

Molecular Properties

Compound Name[4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
PubChem CID139647951
Molecular FormulaC14H8BrF11O3
Molecular Weight513.10 g/mol
Exact Mass511.95
IUPAC Name[4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
SMILESOCc1cc(Br)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CO
InChIInChI=1S/C14H8BrF11O3/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
InChIKeyBGOURJYQBWYATE-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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Related Compounds

[4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647946
[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647942
3-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
CID 139811454
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid
CID 54240520
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
CID 139811436
2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
CID 56622537
CID 162322327
CID 162322327
3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811395
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
1-ethenyl-4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene
CID 88657051
ethyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 139811471
tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 139605533

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The IUPAC name of [4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (CID 139647951) is [4-bromo-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-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The canonical SMILES for [4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is OCc1cc(Br)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-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The InChIKey is BGOURJYQBWYATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF11O3/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-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
[4-bromo-2-(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 [4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is sourced from PubChem (CID 139647951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).