[2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol

C17H8BrF17O3 — CID 139647953

IUPAC[2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CO)cc1Br
InChIInChI=1S/C17H8BrF17O3/c18-7-1-6(4-37)8(2-5(7)3-36)38-10(20)9(19)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-2,36-37H,3-4H2
InChIKeyAMNSFRQXQKZDJP-UHFFFAOYSA-N
MW663.12 g/mol
LogP7.29
Rot. Bonds10

About [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol

[2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol (PubChem CID 139647953) has the molecular formula C17H8BrF17O3 and a molecular weight of 663.12 g/mol. Its IUPAC name is [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol
PubChem CID139647953
Molecular FormulaC17H8BrF17O3
Molecular Weight663.12 g/mol
Exact Mass661.94
IUPAC Name[2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CO)cc1Br
InChIInChI=1S/C17H8BrF17O3/c18-7-1-6(4-37)8(2-5(7)3-36)38-10(20)9(19)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-2,36-37H,3-4H2
InChIKeyAMNSFRQXQKZDJP-UHFFFAOYSA-N
XLogP7.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.12
LogP ≤ 57.29
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-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol (CID 139647953) is [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol is OCc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CO)cc1Br.
What is the InChIKey of [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol?
The InChIKey is AMNSFRQXQKZDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrF17O3/c18-7-1-6(4-37)8(2-5(7)3-36)38-10(20)9(19)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)35/h1-2,36-37H,3-4H2.
What are the key properties of [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol?
[2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol has a molecular weight of 663.12 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 139647953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).