butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate

C11H19F3N2O2 — CID 129260290

IUPACbutyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-3-4-7-18-10(17)16-6-5-15(2)9(8-16)11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyYMWVLZGJADHRSX-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.10
Rot. Bonds3

About butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate

butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 129260290) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID129260290
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Namebutyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-3-4-7-18-10(17)16-6-5-15(2)9(8-16)11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyYMWVLZGJADHRSX-UHFFFAOYSA-N
XLogP2.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate (CID 129260290) is butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C)C(C(F)(F)F)C1.
What is the InChIKey of butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is YMWVLZGJADHRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-3-4-7-18-10(17)16-6-5-15(2)9(8-16)11(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 129260290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).