(2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine

C9H15F3N2 — CID 166870882

IUPAC(2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine
SMILESC=C[C@H]1[C@@H](C)N(C(F)(F)F)CCN1C
InChIInChI=1S/C9H15F3N2/c1-4-8-7(2)14(9(10,11)12)6-5-13(8)3/h4,7-8H,1,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyZFIZBOSOJPCPFZ-SFYZADRCSA-N
MW208.23 g/mol
LogP1.70
Rot. Bonds1

About (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine

(2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine (PubChem CID 166870882) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name(2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine
PubChem CID166870882
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name(2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine
SMILESC=C[C@H]1[C@@H](C)N(C(F)(F)F)CCN1C
InChIInChI=1S/C9H15F3N2/c1-4-8-7(2)14(9(10,11)12)6-5-13(8)3/h4,7-8H,1,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyZFIZBOSOJPCPFZ-SFYZADRCSA-N
XLogP1.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine?
The IUPAC name of (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine (CID 166870882) is (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine.
What is the SMILES notation for (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine?
The canonical SMILES for (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine is C=C[C@H]1[C@@H](C)N(C(F)(F)F)CCN1C.
What is the InChIKey of (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine?
The InChIKey is ZFIZBOSOJPCPFZ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-4-8-7(2)14(9(10,11)12)6-5-13(8)3/h4,7-8H,1,5-6H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine?
(2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine has a molecular weight of 208.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethenyl-1,3-dimethyl-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 166870882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).