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

C23H45F3N2 — CID 170569162

IUPAC4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1CCC(C)CC1.CCCCN1CCN(C(C)C)C(C(F)(F)F)C1
InChIInChI=1S/C12H23F3N2.C11H22/c1-4-5-6-16-7-8-17(10(2)3)11(9-16)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
InChIKeyOETPHGUSKMFXMB-UHFFFAOYSA-N
MW406.62 g/mol
LogP6.60
Rot. Bonds6

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

4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane (PubChem CID 170569162) has the molecular formula C23H45F3N2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane.

Molecular Properties

Compound Name4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane
PubChem CID170569162
Molecular FormulaC23H45F3N2
Molecular Weight406.62 g/mol
Exact Mass406.35
IUPAC Name4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1CCC(C)CC1.CCCCN1CCN(C(C)C)C(C(F)(F)F)C1
InChIInChI=1S/C12H23F3N2.C11H22/c1-4-5-6-16-7-8-17(10(2)3)11(9-16)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
InChIKeyOETPHGUSKMFXMB-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 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
The IUPAC name of 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane (CID 170569162) is 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane.
What is the SMILES notation for 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
The canonical SMILES for 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane is CC(C)CC1CCC(C)CC1.CCCCN1CCN(C(C)C)C(C(F)(F)F)C1.
What is the InChIKey of 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
The InChIKey is OETPHGUSKMFXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2.C11H22/c1-4-5-6-16-7-8-17(10(2)3)11(9-16)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 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane?
4-butyl-1-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 4-butyl-1-propan-2-yl-2-(trifluoromethyl)piperazine;1-methyl-4-(2-methylpropyl)cyclohexane is sourced from PubChem (CID 170569162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).