(2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone

C13H16FIN2O — CID 113363045

IUPAC(2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2I)C(C)CN1
InChIInChI=1S/C13H16FIN2O/c1-8-7-17(9(2)6-16-8)13(18)11-4-3-10(14)5-12(11)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyQPJFVHXQDJKAAZ-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.25
Rot. Bonds1

About (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone

(2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone (PubChem CID 113363045) has the molecular formula C13H16FIN2O and a molecular weight of 362.19 g/mol. Its IUPAC name is (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone.

Molecular Properties

Compound Name(2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
PubChem CID113363045
Molecular FormulaC13H16FIN2O
Molecular Weight362.19 g/mol
Exact Mass362.03
IUPAC Name(2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(F)cc2I)C(C)CN1
InChIInChI=1S/C13H16FIN2O/c1-8-7-17(9(2)6-16-8)13(18)11-4-3-10(14)5-12(11)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyQPJFVHXQDJKAAZ-UHFFFAOYSA-N
XLogP2.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone?
The IUPAC name of (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone (CID 113363045) is (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone.
What is the SMILES notation for (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone?
The canonical SMILES for (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone is CC1CN(C(=O)c2ccc(F)cc2I)C(C)CN1.
What is the InChIKey of (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone?
The InChIKey is QPJFVHXQDJKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O/c1-8-7-17(9(2)6-16-8)13(18)11-4-3-10(14)5-12(11)15/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone?
(2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone has a molecular weight of 362.19 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone is sourced from PubChem (CID 113363045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).