1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane

C23H45F3N2 — CID 170569621

IUPAC1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1CCC(C)CC1.CCCCN1CCN(C(C)C)CC1C(F)(F)F
InChIInChI=1S/C12H23F3N2.C11H22/c1-4-5-6-16-7-8-17(10(2)3)9-11(16)12(13,14)15;1-9(2)8-11-6-4-10(3)5-7-11/h10-11H,4-9H2,1-3H3;9-11H,4-8H2,1-3H3
InChIKeyASSYFGGFMNZLCP-UHFFFAOYSA-N
MW406.62 g/mol
LogP6.60
Rot. Bonds6

About 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane

1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane (PubChem CID 170569621) has the molecular formula C23H45F3N2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane.

Molecular Properties

Compound Name1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane
PubChem CID170569621
Molecular FormulaC23H45F3N2
Molecular Weight406.62 g/mol
Exact Mass406.35
IUPAC Name1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1CCC(C)CC1.CCCCN1CCN(C(C)C)CC1C(F)(F)F
InChIInChI=1S/C12H23F3N2.C11H22/c1-4-5-6-16-7-8-17(10(2)3)9-11(16)12(13,14)15;1-9(2)8-11-6-4-10(3)5-7-11/h10-11H,4-9H2,1-3H3;9-11H,4-8H2,1-3H3
InChIKeyASSYFGGFMNZLCP-UHFFFAOYSA-N
XLogP6.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
The IUPAC name of 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane (CID 170569621) is 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane.
What is the SMILES notation for 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
The canonical SMILES for 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane is CC(C)CC1CCC(C)CC1.CCCCN1CCN(C(C)C)CC1C(F)(F)F.
What is the InChIKey of 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
The InChIKey is ASSYFGGFMNZLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2.C11H22/c1-4-5-6-16-7-8-17(10(2)3)9-11(16)12(13,14)15;1-9(2)8-11-6-4-10(3)5-7-11/h10-11H,4-9H2,1-3H3;9-11H,4-8H2,1-3H3.
What are the key properties of 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane has a molecular weight of 406.62 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane is sourced from PubChem (CID 170569621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).