2-chloro-5-fluoro-4-piperazin-1-ylaniline

C10H13ClFN3 — CID 19606804

IUPAC2-chloro-5-fluoro-4-piperazin-1-ylaniline
SMILESNc1cc(F)c(N2CCNCC2)cc1Cl
InChIInChI=1S/C10H13ClFN3/c11-7-5-10(8(12)6-9(7)13)15-3-1-14-2-4-15/h5-6,14H,1-4,13H2
InChIKeyYYOPISRRAUVPEQ-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.47
Rot. Bonds1

About 2-chloro-5-fluoro-4-piperazin-1-ylaniline

2-chloro-5-fluoro-4-piperazin-1-ylaniline (PubChem CID 19606804) has the molecular formula C10H13ClFN3 and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-piperazin-1-ylaniline
PubChem CID19606804
Molecular FormulaC10H13ClFN3
Molecular Weight229.69 g/mol
Exact Mass229.08
IUPAC Name2-chloro-5-fluoro-4-piperazin-1-ylaniline
SMILESNc1cc(F)c(N2CCNCC2)cc1Cl
InChIInChI=1S/C10H13ClFN3/c11-7-5-10(8(12)6-9(7)13)15-3-1-14-2-4-15/h5-6,14H,1-4,13H2
InChIKeyYYOPISRRAUVPEQ-UHFFFAOYSA-N
XLogP1.47
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-piperazin-1-ylaniline?
The IUPAC name of 2-chloro-5-fluoro-4-piperazin-1-ylaniline (CID 19606804) is 2-chloro-5-fluoro-4-piperazin-1-ylaniline.
What is the SMILES notation for 2-chloro-5-fluoro-4-piperazin-1-ylaniline?
The canonical SMILES for 2-chloro-5-fluoro-4-piperazin-1-ylaniline is Nc1cc(F)c(N2CCNCC2)cc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-4-piperazin-1-ylaniline?
The InChIKey is YYOPISRRAUVPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3/c11-7-5-10(8(12)6-9(7)13)15-3-1-14-2-4-15/h5-6,14H,1-4,13H2.
What are the key properties of 2-chloro-5-fluoro-4-piperazin-1-ylaniline?
2-chloro-5-fluoro-4-piperazin-1-ylaniline has a molecular weight of 229.69 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-piperazin-1-ylaniline is sourced from PubChem (CID 19606804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).