8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol

C21H23F13O2 — CID 162348412

IUPAC8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol
SMILESOCCCCCC(O)(CCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H23F13O2/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)13-15(36,10-5-2-6-12-35)11-9-14-7-3-1-4-8-14/h1,3-4,7-8,35-36H,2,5-6,9-13H2
InChIKeyLJWNYUHVBKRBQT-UHFFFAOYSA-N
MW554.39 g/mol
LogP7.03
Rot. Bonds14

About 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol

8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol (PubChem CID 162348412) has the molecular formula C21H23F13O2 and a molecular weight of 554.39 g/mol. Its IUPAC name is 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol.

Molecular Properties

Compound Name8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol
PubChem CID162348412
Molecular FormulaC21H23F13O2
Molecular Weight554.39 g/mol
Exact Mass554.15
IUPAC Name8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol
SMILESOCCCCCC(O)(CCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H23F13O2/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)13-15(36,10-5-2-6-12-35)11-9-14-7-3-1-4-8-14/h1,3-4,7-8,35-36H,2,5-6,9-13H2
InChIKeyLJWNYUHVBKRBQT-UHFFFAOYSA-N
XLogP7.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.39
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol?
The IUPAC name of 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol (CID 162348412) is 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol.
What is the SMILES notation for 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol?
The canonical SMILES for 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol is OCCCCCC(O)(CCc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol?
The InChIKey is LJWNYUHVBKRBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F13O2/c22-16(23,17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34)13-15(36,10-5-2-6-12-35)11-9-14-7-3-1-4-8-14/h1,3-4,7-8,35-36H,2,5-6,9-13H2.
What are the key properties of 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol?
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol has a molecular weight of 554.39 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluoro-6-(2-phenylethyl)tridecane-1,6-diol is sourced from PubChem (CID 162348412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).