1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine

C10H17F3N2 — CID 134531051

IUPAC1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine
SMILESC=C(C)C(F)(F)C(F)N1CCN(C)CC1
InChIInChI=1S/C10H17F3N2/c1-8(2)10(12,13)9(11)15-6-4-14(3)5-7-15/h9H,1,4-7H2,2-3H3
InChIKeyIBTFZWXIWWGABB-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.74
Rot. Bonds3

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

1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine (PubChem CID 134531051) has the molecular formula C10H17F3N2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine
PubChem CID134531051
Molecular FormulaC10H17F3N2
Molecular Weight222.25 g/mol
Exact Mass222.13
IUPAC Name1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine
SMILESC=C(C)C(F)(F)C(F)N1CCN(C)CC1
InChIInChI=1S/C10H17F3N2/c1-8(2)10(12,13)9(11)15-6-4-14(3)5-7-15/h9H,1,4-7H2,2-3H3
InChIKeyIBTFZWXIWWGABB-UHFFFAOYSA-N
XLogP1.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.74
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-trifluoro-3-methylbut-3-enyl)piperazine?
The IUPAC name of 1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine (CID 134531051) is 1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine.
What is the SMILES notation for 1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine?
The canonical SMILES for 1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine is C=C(C)C(F)(F)C(F)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine?
The InChIKey is IBTFZWXIWWGABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2/c1-8(2)10(12,13)9(11)15-6-4-14(3)5-7-15/h9H,1,4-7H2,2-3H3.
What are the key properties of 1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine?
1-methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine has a molecular weight of 222.25 g/mol, XLogP of 1.74, 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-trifluoro-3-methylbut-3-enyl)piperazine is sourced from PubChem (CID 134531051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).