(2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

C19H10Cl3F3N2O2 — CID 11648315

IUPAC(2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H10Cl3F3N2O2/c20-10-7-13(21)17(14(22)8-10)29-18(28)12-3-1-2-4-15(12)27-11-5-6-26-16(9-11)19(23,24)25/h1-9H,(H,26,27)
InChIKeySHZLSISLZMITNJ-UHFFFAOYSA-N
MW461.65 g/mol
LogP7.02
Rot. Bonds4

About (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

(2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (PubChem CID 11648315) has the molecular formula C19H10Cl3F3N2O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
PubChem CID11648315
Molecular FormulaC19H10Cl3F3N2O2
Molecular Weight461.65 g/mol
Exact Mass459.98
IUPAC Name(2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H10Cl3F3N2O2/c20-10-7-13(21)17(14(22)8-10)29-18(28)12-3-1-2-4-15(12)27-11-5-6-26-16(9-11)19(23,24)25/h1-9H,(H,26,27)
InChIKeySHZLSISLZMITNJ-UHFFFAOYSA-N
XLogP7.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (CID 11648315) is (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The InChIKey is SHZLSISLZMITNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3F3N2O2/c20-10-7-13(21)17(14(22)8-10)29-18(28)12-3-1-2-4-15(12)27-11-5-6-26-16(9-11)19(23,24)25/h1-9H,(H,26,27).
What are the key properties of (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
(2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate has a molecular weight of 461.65 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 11648315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).