1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine

C14H19ClF3N3 — CID 62968990

IUPAC1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCc1cc(C)c(CCl)c(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C14H19ClF3N3/c1-10-7-11(2)19-13(12(10)8-15)21-5-3-20(4-6-21)9-14(16,17)18/h7H,3-6,8-9H2,1-2H3
InChIKeyNOASTWQONRYJFA-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.12
Rot. Bonds3

About 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 62968990) has the molecular formula C14H19ClF3N3 and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID62968990
Molecular FormulaC14H19ClF3N3
Molecular Weight321.77 g/mol
Exact Mass321.12
IUPAC Name1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCc1cc(C)c(CCl)c(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C14H19ClF3N3/c1-10-7-11(2)19-13(12(10)8-15)21-5-3-20(4-6-21)9-14(16,17)18/h7H,3-6,8-9H2,1-2H3
InChIKeyNOASTWQONRYJFA-UHFFFAOYSA-N
XLogP3.12
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 62968990) is 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine is Cc1cc(C)c(CCl)c(N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is NOASTWQONRYJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3/c1-10-7-11(2)19-13(12(10)8-15)21-5-3-20(4-6-21)9-14(16,17)18/h7H,3-6,8-9H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 321.77 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 62968990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).