(2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate

C13H7F3INO2 — CID 1473356

IUPAC(2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccnc1I)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7F3INO2/c14-13(15,16)9-4-1-3-8(7-9)12(19)20-10-5-2-6-18-11(10)17/h1-7H
InChIKeyXYJAHJRUSPPSKI-UHFFFAOYSA-N
MW393.10 g/mol
LogP3.92
Rot. Bonds2

About (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate

(2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate (PubChem CID 1473356) has the molecular formula C13H7F3INO2 and a molecular weight of 393.10 g/mol. Its IUPAC name is (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate
PubChem CID1473356
Molecular FormulaC13H7F3INO2
Molecular Weight393.10 g/mol
Exact Mass392.95
IUPAC Name(2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccnc1I)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7F3INO2/c14-13(15,16)9-4-1-3-8(7-9)12(19)20-10-5-2-6-18-11(10)17/h1-7H
InChIKeyXYJAHJRUSPPSKI-UHFFFAOYSA-N
XLogP3.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate (CID 1473356) is (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate is O=C(Oc1cccnc1I)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate?
The InChIKey is XYJAHJRUSPPSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3INO2/c14-13(15,16)9-4-1-3-8(7-9)12(19)20-10-5-2-6-18-11(10)17/h1-7H.
What are the key properties of (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate?
(2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate has a molecular weight of 393.10 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-pyridinyl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 1473356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).