1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane

C21H41F3N2 — CID 170569388

IUPAC1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane
SMILESCCCC1CCC(C)CC1.CCCCN1CCN(CC)CC1C(F)(F)F
InChIInChI=1S/C11H21F3N2.C10H20/c1-3-5-6-16-8-7-15(4-2)9-10(16)11(12,13)14;1-3-4-10-7-5-9(2)6-8-10/h10H,3-9H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyLFKJQJMZAUORMF-UHFFFAOYSA-N
MW378.57 g/mol
LogP5.97
Rot. Bonds6

About 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane

1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane (PubChem CID 170569388) has the molecular formula C21H41F3N2 and a molecular weight of 378.57 g/mol. Its IUPAC name is 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane.

Molecular Properties

Compound Name1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane
PubChem CID170569388
Molecular FormulaC21H41F3N2
Molecular Weight378.57 g/mol
Exact Mass378.32
IUPAC Name1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane
SMILESCCCC1CCC(C)CC1.CCCCN1CCN(CC)CC1C(F)(F)F
InChIInChI=1S/C11H21F3N2.C10H20/c1-3-5-6-16-8-7-15(4-2)9-10(16)11(12,13)14;1-3-4-10-7-5-9(2)6-8-10/h10H,3-9H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyLFKJQJMZAUORMF-UHFFFAOYSA-N
XLogP5.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane?
The IUPAC name of 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane (CID 170569388) is 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane.
What is the SMILES notation for 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane?
The canonical SMILES for 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane is CCCC1CCC(C)CC1.CCCCN1CCN(CC)CC1C(F)(F)F.
What is the InChIKey of 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane?
The InChIKey is LFKJQJMZAUORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2.C10H20/c1-3-5-6-16-8-7-15(4-2)9-10(16)11(12,13)14;1-3-4-10-7-5-9(2)6-8-10/h10H,3-9H2,1-2H3;9-10H,3-8H2,1-2H3.
What are the key properties of 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane?
1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane has a molecular weight of 378.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethyl-2-(trifluoromethyl)piperazine;1-methyl-4-propylcyclohexane is sourced from PubChem (CID 170569388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).