4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline

C13H20FN3O — CID 107259252

IUPAC4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline
SMILESCOc1cc(N2CCN(C)C(C)C2)c(F)cc1N
InChIInChI=1S/C13H20FN3O/c1-9-8-17(5-4-16(9)2)12-7-13(18-3)11(15)6-10(12)14/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyUDRUDKXCZYFCIL-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.56
Rot. Bonds2

About 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline

4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline (PubChem CID 107259252) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline
PubChem CID107259252
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline
SMILESCOc1cc(N2CCN(C)C(C)C2)c(F)cc1N
InChIInChI=1S/C13H20FN3O/c1-9-8-17(5-4-16(9)2)12-7-13(18-3)11(15)6-10(12)14/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyUDRUDKXCZYFCIL-UHFFFAOYSA-N
XLogP1.56
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline?
The IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline (CID 107259252) is 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline.
What is the SMILES notation for 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline?
The canonical SMILES for 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline is COc1cc(N2CCN(C)C(C)C2)c(F)cc1N.
What is the InChIKey of 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline?
The InChIKey is UDRUDKXCZYFCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-9-8-17(5-4-16(9)2)12-7-13(18-3)11(15)6-10(12)14/h6-7,9H,4-5,8,15H2,1-3H3.
What are the key properties of 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline?
4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline has a molecular weight of 253.32 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpiperazin-1-yl)-5-fluoro-2-methoxyaniline is sourced from PubChem (CID 107259252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).