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

C19H11Cl2F3N2O2 — CID 11546395

IUPAC(2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H11Cl2F3N2O2/c20-11-5-6-16(14(21)9-11)28-18(27)13-3-1-2-4-15(13)26-12-7-8-25-17(10-12)19(22,23)24/h1-10H,(H,25,26)
InChIKeyZKSGADBLRQHPTK-UHFFFAOYSA-N
MW427.21 g/mol
LogP6.37
Rot. Bonds4

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

(2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (PubChem CID 11546395) has the molecular formula C19H11Cl2F3N2O2 and a molecular weight of 427.21 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
PubChem CID11546395
Molecular FormulaC19H11Cl2F3N2O2
Molecular Weight427.21 g/mol
Exact Mass426.01
IUPAC Name(2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1ccc(Cl)cc1Cl)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H11Cl2F3N2O2/c20-11-5-6-16(14(21)9-11)28-18(27)13-3-1-2-4-15(13)26-12-7-8-25-17(10-12)19(22,23)24/h1-10H,(H,25,26)
InChIKeyZKSGADBLRQHPTK-UHFFFAOYSA-N
XLogP6.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.21
LogP ≤ 56.37
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-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (CID 11546395) is (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is O=C(Oc1ccc(Cl)cc1Cl)c1ccccc1Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The InChIKey is ZKSGADBLRQHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O2/c20-11-5-6-16(14(21)9-11)28-18(27)13-3-1-2-4-15(13)26-12-7-8-25-17(10-12)19(22,23)24/h1-10H,(H,25,26).
What are the key properties of (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
(2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate has a molecular weight of 427.21 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 11546395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).