5-fluoro-2-piperazin-1-yl-4-propoxyaniline

C13H20FN3O — CID 63593326

IUPAC5-fluoro-2-piperazin-1-yl-4-propoxyaniline
SMILESCCCOc1cc(N2CCNCC2)c(N)cc1F
InChIInChI=1S/C13H20FN3O/c1-2-7-18-13-9-12(11(15)8-10(13)14)17-5-3-16-4-6-17/h8-9,16H,2-7,15H2,1H3
InChIKeyLSUDVBLDKCPQMR-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.61
Rot. Bonds4

About 5-fluoro-2-piperazin-1-yl-4-propoxyaniline

5-fluoro-2-piperazin-1-yl-4-propoxyaniline (PubChem CID 63593326) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-fluoro-2-piperazin-1-yl-4-propoxyaniline.

Molecular Properties

Compound Name5-fluoro-2-piperazin-1-yl-4-propoxyaniline
PubChem CID63593326
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name5-fluoro-2-piperazin-1-yl-4-propoxyaniline
SMILESCCCOc1cc(N2CCNCC2)c(N)cc1F
InChIInChI=1S/C13H20FN3O/c1-2-7-18-13-9-12(11(15)8-10(13)14)17-5-3-16-4-6-17/h8-9,16H,2-7,15H2,1H3
InChIKeyLSUDVBLDKCPQMR-UHFFFAOYSA-N
XLogP1.61
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
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 5-fluoro-2-piperazin-1-yl-4-propoxyaniline?
The IUPAC name of 5-fluoro-2-piperazin-1-yl-4-propoxyaniline (CID 63593326) is 5-fluoro-2-piperazin-1-yl-4-propoxyaniline.
What is the SMILES notation for 5-fluoro-2-piperazin-1-yl-4-propoxyaniline?
The canonical SMILES for 5-fluoro-2-piperazin-1-yl-4-propoxyaniline is CCCOc1cc(N2CCNCC2)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-piperazin-1-yl-4-propoxyaniline?
The InChIKey is LSUDVBLDKCPQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-2-7-18-13-9-12(11(15)8-10(13)14)17-5-3-16-4-6-17/h8-9,16H,2-7,15H2,1H3.
What are the key properties of 5-fluoro-2-piperazin-1-yl-4-propoxyaniline?
5-fluoro-2-piperazin-1-yl-4-propoxyaniline has a molecular weight of 253.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-piperazin-1-yl-4-propoxyaniline is sourced from PubChem (CID 63593326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).