(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate

C13H2Cl3F5O2 — CID 91732062

IUPAC(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(Oc1cc(Cl)c(Cl)cc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H2Cl3F5O2/c14-3-1-5(16)6(2-4(3)15)23-13(22)7-8(17)10(19)12(21)11(20)9(7)18/h1-2H
InChIKeyMFYDGNNHFUZELW-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.56
Rot. Bonds2

About (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate

(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91732062) has the molecular formula C13H2Cl3F5O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate
PubChem CID91732062
Molecular FormulaC13H2Cl3F5O2
Molecular Weight391.51 g/mol
Exact Mass389.90
IUPAC Name(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(Oc1cc(Cl)c(Cl)cc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H2Cl3F5O2/c14-3-1-5(16)6(2-4(3)15)23-13(22)7-8(17)10(19)12(21)11(20)9(7)18/h1-2H
InChIKeyMFYDGNNHFUZELW-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate (CID 91732062) is (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate is O=C(Oc1cc(Cl)c(Cl)cc1Cl)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is MFYDGNNHFUZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl3F5O2/c14-3-1-5(16)6(2-4(3)15)23-13(22)7-8(17)10(19)12(21)11(20)9(7)18/h1-2H.
What are the key properties of (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate?
(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 391.51 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91732062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).