3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol

C23H19F13O2 — CID 162348113

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
SMILESCCCOc1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H19F13O2/c1-2-12-38-16-11-7-6-10-15(16)17(37,14-8-4-3-5-9-14)13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-11,37H,2,12-13H2,1H3
InChIKeyGMFFSTCXENCOOS-UHFFFAOYSA-N
MW574.38 g/mol
LogP7.84
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol (PubChem CID 162348113) has the molecular formula C23H19F13O2 and a molecular weight of 574.38 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
PubChem CID162348113
Molecular FormulaC23H19F13O2
Molecular Weight574.38 g/mol
Exact Mass574.12
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
SMILESCCCOc1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C23H19F13O2/c1-2-12-38-16-11-7-6-10-15(16)17(37,14-8-4-3-5-9-14)13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-11,37H,2,12-13H2,1H3
InChIKeyGMFFSTCXENCOOS-UHFFFAOYSA-N
XLogP7.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.38
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propoxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763303
1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348335
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]undecan-2-ol
CID 156764401
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
CID 156764535
1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348337
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CID 156763296
1-(4-fluorophenyl)-1-(2-propoxyphenyl)ethanol
CID 104658477
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
CID 162347467
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
CID 18448872
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol (CID 162348113) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol is CCCOc1ccccc1C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol?
The InChIKey is GMFFSTCXENCOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F13O2/c1-2-12-38-16-11-7-6-10-15(16)17(37,14-8-4-3-5-9-14)13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h3-11,37H,2,12-13H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol has a molecular weight of 574.38 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol is sourced from PubChem (CID 162348113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).