(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C13H14F3IN2O2 — CID 103606815

IUPAC(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(I)ccc1O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H14F3IN2O2/c14-13(15,16)8-18-3-5-19(6-4-18)12(21)10-7-9(17)1-2-11(10)20/h1-2,7,20H,3-6,8H2
InChIKeyNPDHEDJTDYAPAA-UHFFFAOYSA-N
MW414.17 g/mol
LogP2.32
Rot. Bonds2

About (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 103606815) has the molecular formula C13H14F3IN2O2 and a molecular weight of 414.17 g/mol. Its IUPAC name is (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID103606815
Molecular FormulaC13H14F3IN2O2
Molecular Weight414.17 g/mol
Exact Mass414.01
IUPAC Name(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(I)ccc1O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H14F3IN2O2/c14-13(15,16)8-18-3-5-19(6-4-18)12(21)10-7-9(17)1-2-11(10)20/h1-2,7,20H,3-6,8H2
InChIKeyNPDHEDJTDYAPAA-UHFFFAOYSA-N
XLogP2.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 103606815) is (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(c1cc(I)ccc1O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is NPDHEDJTDYAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3IN2O2/c14-13(15,16)8-18-3-5-19(6-4-18)12(21)10-7-9(17)1-2-11(10)20/h1-2,7,20H,3-6,8H2.
What are the key properties of (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 414.17 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 103606815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).