(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine

C10H13ClFN3 — CID 139405104

IUPAC(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine
SMILESC[C@H]1CNCCN1c1ccc(Cl)c(F)n1
InChIInChI=1S/C10H13ClFN3/c1-7-6-13-4-5-15(7)9-3-2-8(11)10(12)14-9/h2-3,7,13H,4-6H2,1H3/t7-/m0/s1
InChIKeyZOTQHIBXOLFAAW-ZETCQYMHSA-N
MW229.69 g/mol
LogP1.67
Rot. Bonds1

About (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine

(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine (PubChem CID 139405104) has the molecular formula C10H13ClFN3 and a molecular weight of 229.69 g/mol. Its IUPAC name is (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine
PubChem CID139405104
Molecular FormulaC10H13ClFN3
Molecular Weight229.69 g/mol
Exact Mass229.08
IUPAC Name(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine
SMILESC[C@H]1CNCCN1c1ccc(Cl)c(F)n1
InChIInChI=1S/C10H13ClFN3/c1-7-6-13-4-5-15(7)9-3-2-8(11)10(12)14-9/h2-3,7,13H,4-6H2,1H3/t7-/m0/s1
InChIKeyZOTQHIBXOLFAAW-ZETCQYMHSA-N
XLogP1.67
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine?
The IUPAC name of (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine (CID 139405104) is (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine?
The canonical SMILES for (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine is C[C@H]1CNCCN1c1ccc(Cl)c(F)n1.
What is the InChIKey of (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine?
The InChIKey is ZOTQHIBXOLFAAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13ClFN3/c1-7-6-13-4-5-15(7)9-3-2-8(11)10(12)14-9/h2-3,7,13H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine?
(2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine has a molecular weight of 229.69 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chloro-6-fluoro-2-pyridinyl)-2-methylpiperazine is sourced from PubChem (CID 139405104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).