1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine

C9H15F3N2 — CID 134531054

IUPAC1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine
SMILESC=CC(F)(F)C(F)N1CCN(C)CC1
InChIInChI=1S/C9H15F3N2/c1-3-9(11,12)8(10)14-6-4-13(2)5-7-14/h3,8H,1,4-7H2,2H3
InChIKeyLIHMGKRBPHVSJQ-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.35
Rot. Bonds3

About 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine

1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine (PubChem CID 134531054) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine
PubChem CID134531054
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine
SMILESC=CC(F)(F)C(F)N1CCN(C)CC1
InChIInChI=1S/C9H15F3N2/c1-3-9(11,12)8(10)14-6-4-13(2)5-7-14/h3,8H,1,4-7H2,2H3
InChIKeyLIHMGKRBPHVSJQ-UHFFFAOYSA-N
XLogP1.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.35
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 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine?
The IUPAC name of 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine (CID 134531054) is 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine.
What is the SMILES notation for 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine?
The canonical SMILES for 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine is C=CC(F)(F)C(F)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine?
The InChIKey is LIHMGKRBPHVSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-3-9(11,12)8(10)14-6-4-13(2)5-7-14/h3,8H,1,4-7H2,2H3.
What are the key properties of 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine?
1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine has a molecular weight of 208.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,2,2-trifluorobut-3-enyl)piperazine is sourced from PubChem (CID 134531054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).