(3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine

C11H13ClF3N3 — CID 10107679

IUPAC(3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1
InChIInChI=1S/C11H13ClF3N3/c1-7-6-18(5-4-16-7)9-3-2-8(10(12)17-9)11(13,14)15/h2-3,7,16H,4-6H2,1H3/t7-/m0/s1
InChIKeySGLNIXKCLOPOJJ-ZETCQYMHSA-N
MW279.69 g/mol
LogP2.55
Rot. Bonds1

About (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine

(3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine (PubChem CID 10107679) has the molecular formula C11H13ClF3N3 and a molecular weight of 279.69 g/mol. Its IUPAC name is (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine
PubChem CID10107679
Molecular FormulaC11H13ClF3N3
Molecular Weight279.69 g/mol
Exact Mass279.08
IUPAC Name(3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1
InChIInChI=1S/C11H13ClF3N3/c1-7-6-18(5-4-16-7)9-3-2-8(10(12)17-9)11(13,14)15/h2-3,7,16H,4-6H2,1H3/t7-/m0/s1
InChIKeySGLNIXKCLOPOJJ-ZETCQYMHSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.55
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 (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine (CID 10107679) is (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)n2)CCN1.
What is the InChIKey of (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine?
The InChIKey is SGLNIXKCLOPOJJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClF3N3/c1-7-6-18(5-4-16-7)9-3-2-8(10(12)17-9)11(13,14)15/h2-3,7,16H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine?
(3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine has a molecular weight of 279.69 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine is sourced from PubChem (CID 10107679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).