1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

C14H8BrF13O — CID 156765452

IUPAC1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H8BrF13O/c15-7-3-1-6(2-4-7)8(29)5-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4,8,29H,5H2
InChIKeyZNJZKYYPQQZOGF-UHFFFAOYSA-N
MW519.10 g/mol
LogP6.61
Rot. Bonds7

About 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (PubChem CID 156765452) has the molecular formula C14H8BrF13O and a molecular weight of 519.10 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
PubChem CID156765452
Molecular FormulaC14H8BrF13O
Molecular Weight519.10 g/mol
Exact Mass517.96
IUPAC Name1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H8BrF13O/c15-7-3-1-6(2-4-7)8(29)5-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4,8,29H,5H2
InChIKeyZNJZKYYPQQZOGF-UHFFFAOYSA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.10
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The IUPAC name of 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (CID 156765452) is 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.
What is the SMILES notation for 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The canonical SMILES for 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The InChIKey is ZNJZKYYPQQZOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF13O/c15-7-3-1-6(2-4-7)8(29)5-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4,8,29H,5H2.
What are the key properties of 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol has a molecular weight of 519.10 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is sourced from PubChem (CID 156765452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).