1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol

C20H12ClF13O — CID 162347445

IUPAC1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H12ClF13O/c21-13-8-4-7-12(9-13)14(35,11-5-2-1-3-6-11)10-15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h1-9,35H,10H2
InChIKeyXIXFZHUGTTXLMY-UHFFFAOYSA-N
MW550.74 g/mol
LogP7.70
Rot. Bonds8

About 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol

1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol (PubChem CID 162347445) has the molecular formula C20H12ClF13O and a molecular weight of 550.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
PubChem CID162347445
Molecular FormulaC20H12ClF13O
Molecular Weight550.74 g/mol
Exact Mass550.04
IUPAC Name1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H12ClF13O/c21-13-8-4-7-12(9-13)14(35,11-5-2-1-3-6-11)10-15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h1-9,35H,10H2
InChIKeyXIXFZHUGTTXLMY-UHFFFAOYSA-N
XLogP7.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 57.70
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-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
The IUPAC name of 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol (CID 162347445) is 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
The canonical SMILES for 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol is OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
The InChIKey is XIXFZHUGTTXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF13O/c21-13-8-4-7-12(9-13)14(35,11-5-2-1-3-6-11)10-15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h1-9,35H,10H2.
What are the key properties of 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol has a molecular weight of 550.74 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol is sourced from PubChem (CID 162347445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).