(3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

C19H12ClF3N2O2 — CID 11545634

IUPAC(3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1cccc(Cl)c1)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N2O2/c20-12-4-3-5-14(10-12)27-18(26)15-6-1-2-7-16(15)25-13-8-9-24-17(11-13)19(21,22)23/h1-11H,(H,24,25)
InChIKeyZQYISAAAUBFWMX-UHFFFAOYSA-N
MW392.76 g/mol
LogP5.72
Rot. Bonds4

About (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

(3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (PubChem CID 11545634) has the molecular formula C19H12ClF3N2O2 and a molecular weight of 392.76 g/mol. Its IUPAC name is (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
PubChem CID11545634
Molecular FormulaC19H12ClF3N2O2
Molecular Weight392.76 g/mol
Exact Mass392.05
IUPAC Name(3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1cccc(Cl)c1)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N2O2/c20-12-4-3-5-14(10-12)27-18(26)15-6-1-2-7-16(15)25-13-8-9-24-17(11-13)19(21,22)23/h1-11H,(H,24,25)
InChIKeyZQYISAAAUBFWMX-UHFFFAOYSA-N
XLogP5.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 55.72
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 (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (CID 11545634) is (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is O=C(Oc1cccc(Cl)c1)c1ccccc1Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The InChIKey is ZQYISAAAUBFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2/c20-12-4-3-5-14(10-12)27-18(26)15-6-1-2-7-16(15)25-13-8-9-24-17(11-13)19(21,22)23/h1-11H,(H,24,25).
What are the key properties of (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
(3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate has a molecular weight of 392.76 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 11545634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).