(2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride

C11H14Cl2F3N3 — CID 11723257

IUPAC(2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride
SMILESC[C@H]1CNCCN1c1ccc(C(F)(F)F)c(Cl)n1.Cl
InChIInChI=1S/C11H13ClF3N3.ClH/c1-7-6-16-4-5-18(7)9-3-2-8(10(12)17-9)11(13,14)15;/h2-3,7,16H,4-6H2,1H3;1H/t7-;/m0./s1
InChIKeyXSMGNKNBSSJAOQ-FJXQXJEOSA-N
MW316.15 g/mol
LogP2.97
Rot. Bonds1

About (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride

(2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride (PubChem CID 11723257) has the molecular formula C11H14Cl2F3N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride
PubChem CID11723257
Molecular FormulaC11H14Cl2F3N3
Molecular Weight316.15 g/mol
Exact Mass315.05
IUPAC Name(2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride
SMILESC[C@H]1CNCCN1c1ccc(C(F)(F)F)c(Cl)n1.Cl
InChIInChI=1S/C11H13ClF3N3.ClH/c1-7-6-16-4-5-18(7)9-3-2-8(10(12)17-9)11(13,14)15;/h2-3,7,16H,4-6H2,1H3;1H/t7-;/m0./s1
InChIKeyXSMGNKNBSSJAOQ-FJXQXJEOSA-N
XLogP2.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.97
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-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride?
The IUPAC name of (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride (CID 11723257) is (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride.
What is the SMILES notation for (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride?
The canonical SMILES for (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride is C[C@H]1CNCCN1c1ccc(C(F)(F)F)c(Cl)n1.Cl.
What is the InChIKey of (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride?
The InChIKey is XSMGNKNBSSJAOQ-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H13ClF3N3.ClH/c1-7-6-16-4-5-18(7)9-3-2-8(10(12)17-9)11(13,14)15;/h2-3,7,16H,4-6H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride?
(2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride has a molecular weight of 316.15 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 11723257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).