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

C13H13ClF3IN2O — CID 99467417

IUPAC(4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1I)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H13ClF3IN2O/c14-9-1-2-10(11(18)7-9)12(21)20-5-3-19(4-6-20)8-13(15,16)17/h1-2,7H,3-6,8H2
InChIKeyVKNZKBUVFUSVLL-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.26
Rot. Bonds2

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

(4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 99467417) has the molecular formula C13H13ClF3IN2O and a molecular weight of 432.61 g/mol. Its IUPAC name is (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID99467417
Molecular FormulaC13H13ClF3IN2O
Molecular Weight432.61 g/mol
Exact Mass431.97
IUPAC Name(4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1I)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H13ClF3IN2O/c14-9-1-2-10(11(18)7-9)12(21)20-5-3-19(4-6-20)8-13(15,16)17/h1-2,7H,3-6,8H2
InChIKeyVKNZKBUVFUSVLL-UHFFFAOYSA-N
XLogP3.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 103606815
(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 171921460
(4-chloro-2-iodophenyl)-thiomorpholin-4-ylmethanone
CID 172647456
(4-chloro-2-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039260
(2-chlorofuran-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 106685702
(4-chloro-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646486
(2-hydroxy-5-methylphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 60706667
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 172647602
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
[4-(3-chlorophenyl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 39717758

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 99467417) is (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1I)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is VKNZKBUVFUSVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3IN2O/c14-9-1-2-10(11(18)7-9)12(21)20-5-3-19(4-6-20)8-13(15,16)17/h1-2,7H,3-6,8H2.
What are the key properties of (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 432.61 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 99467417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).