2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane

C8H3Cl4F5O — CID 89370571

IUPAC2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane
SMILESOc1c(F)c(F)c(F)c(F)c1F.[2H]C(Cl)(Cl)C([2H])(Cl)Cl
InChIInChI=1S/C6HF5O.C2H2Cl4/c7-1-2(8)4(10)6(12)5(11)3(1)9;3-1(4)2(5)6/h12H;1-2H/i;1D,2D
InChIKeyYWBJBYYEKQATAK-LHVCLSMISA-N
MW353.93 g/mol
LogP4.68
Rot. Bonds1

About 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane

2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane (PubChem CID 89370571) has the molecular formula C8H3Cl4F5O and a molecular weight of 353.93 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane
PubChem CID89370571
Molecular FormulaC8H3Cl4F5O
Molecular Weight353.93 g/mol
Exact Mass351.90
IUPAC Name2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane
SMILESOc1c(F)c(F)c(F)c(F)c1F.[2H]C(Cl)(Cl)C([2H])(Cl)Cl
InChIInChI=1S/C6HF5O.C2H2Cl4/c7-1-2(8)4(10)6(12)5(11)3(1)9;3-1(4)2(5)6/h12H;1-2H/i;1D,2D
InChIKeyYWBJBYYEKQATAK-LHVCLSMISA-N
XLogP4.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.93
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane?
The IUPAC name of 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane (CID 89370571) is 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane.
What is the SMILES notation for 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane?
The canonical SMILES for 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane is Oc1c(F)c(F)c(F)c(F)c1F.[2H]C(Cl)(Cl)C([2H])(Cl)Cl.
What is the InChIKey of 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane?
The InChIKey is YWBJBYYEKQATAK-LHVCLSMISA-N. The full InChI is InChI=1S/C6HF5O.C2H2Cl4/c7-1-2(8)4(10)6(12)5(11)3(1)9;3-1(4)2(5)6/h12H;1-2H/i;1D,2D.
What are the key properties of 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane?
2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane has a molecular weight of 353.93 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorophenol;1,1,2,2-tetrachloro-1,2-dideuterioethane is sourced from PubChem (CID 89370571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).