4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol

C20H11F15O2 — CID 54382893

IUPAC4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
SMILESOc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H11F15O2/c21-14(22,9-37-13-7-3-11(4-8-13)10-1-5-12(36)6-2-10)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h1-8,36H,9H2
InChIKeyVBESAEHQCZAFGG-UHFFFAOYSA-N
MW568.28 g/mol
LogP7.81
Rot. Bonds9

About 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol

4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol (PubChem CID 54382893) has the molecular formula C20H11F15O2 and a molecular weight of 568.28 g/mol. Its IUPAC name is 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol.

Molecular Properties

Compound Name4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
PubChem CID54382893
Molecular FormulaC20H11F15O2
Molecular Weight568.28 g/mol
Exact Mass568.05
IUPAC Name4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
SMILESOc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H11F15O2/c21-14(22,9-37-13-7-3-11(4-8-13)10-1-5-12(36)6-2-10)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h1-8,36H,9H2
InChIKeyVBESAEHQCZAFGG-UHFFFAOYSA-N
XLogP7.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.28
LogP ≤ 57.81
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-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol?
The IUPAC name of 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol (CID 54382893) is 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol.
What is the SMILES notation for 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol?
The canonical SMILES for 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol is Oc1ccc(-c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol?
The InChIKey is VBESAEHQCZAFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F15O2/c21-14(22,9-37-13-7-3-11(4-8-13)10-1-5-12(36)6-2-10)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h1-8,36H,9H2.
What are the key properties of 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol?
4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol has a molecular weight of 568.28 g/mol, XLogP of 7.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol is sourced from PubChem (CID 54382893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).