2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol

C14H9F13O2 — CID 18448872

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
SMILESOc1ccccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F13O2/c15-9(16,5-6-29-8-4-2-1-3-7(8)28)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,28H,5-6H2
InChIKeyMSKUFSNPMWXSLH-UHFFFAOYSA-N
MW456.20 g/mol
LogP5.90
Rot. Bonds8

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol (PubChem CID 18448872) has the molecular formula C14H9F13O2 and a molecular weight of 456.20 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
PubChem CID18448872
Molecular FormulaC14H9F13O2
Molecular Weight456.20 g/mol
Exact Mass456.04
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
SMILESOc1ccccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F13O2/c15-9(16,5-6-29-8-4-2-1-3-7(8)28)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,28H,5-6H2
InChIKeyMSKUFSNPMWXSLH-UHFFFAOYSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.20
LogP ≤ 55.90
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 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol (CID 18448872) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol is Oc1ccccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol?
The InChIKey is MSKUFSNPMWXSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F13O2/c15-9(16,5-6-29-8-4-2-1-3-7(8)28)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,28H,5-6H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol has a molecular weight of 456.20 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol is sourced from PubChem (CID 18448872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).