4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol

C17H11F17O2 — CID 118215227

IUPAC4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol
SMILESCc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C17H11F17O2/c1-6-3-8(4-7(2)9(6)35)36-5-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-4,35H,5H2,1-2H3
InChIKeyDBIVXUDRHWXVLC-UHFFFAOYSA-N
MW570.24 g/mol
LogP7.40
Rot. Bonds9

About 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol

4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol (PubChem CID 118215227) has the molecular formula C17H11F17O2 and a molecular weight of 570.24 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol
PubChem CID118215227
Molecular FormulaC17H11F17O2
Molecular Weight570.24 g/mol
Exact Mass570.05
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol
SMILESCc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C17H11F17O2/c1-6-3-8(4-7(2)9(6)35)36-5-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-4,35H,5H2,1-2H3
InChIKeyDBIVXUDRHWXVLC-UHFFFAOYSA-N
XLogP7.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.24
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol (CID 118215227) is 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol is Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1O.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol?
The InChIKey is DBIVXUDRHWXVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F17O2/c1-6-3-8(4-7(2)9(6)35)36-5-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-4,35H,5H2,1-2H3.
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol?
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol has a molecular weight of 570.24 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol is sourced from PubChem (CID 118215227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).