4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine

C22H41F3N2 — CID 170569578

IUPAC4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
SMILESCC(C)CC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C22H41F3N2/c1-17(2)15-20-10-8-19(9-11-20)7-5-6-12-26-13-14-27(18(3)4)21(16-26)22(23,24)25/h17-21H,5-16H2,1-4H3
InChIKeySXCDDBKBGNYGGU-UHFFFAOYSA-N
MW390.58 g/mol
LogP5.97
Rot. Bonds8

About 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine

4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine (PubChem CID 170569578) has the molecular formula C22H41F3N2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
PubChem CID170569578
Molecular FormulaC22H41F3N2
Molecular Weight390.58 g/mol
Exact Mass390.32
IUPAC Name4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine
SMILESCC(C)CC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1
InChIInChI=1S/C22H41F3N2/c1-17(2)15-20-10-8-19(9-11-20)7-5-6-12-26-13-14-27(18(3)4)21(16-26)22(23,24)25/h17-21H,5-16H2,1-4H3
InChIKeySXCDDBKBGNYGGU-UHFFFAOYSA-N
XLogP5.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The IUPAC name of 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine (CID 170569578) is 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine.
What is the SMILES notation for 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The canonical SMILES for 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine is CC(C)CC1CCC(CCCCN2CCN(C(C)C)C(C(F)(F)F)C2)CC1.
What is the InChIKey of 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
The InChIKey is SXCDDBKBGNYGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3N2/c1-17(2)15-20-10-8-19(9-11-20)7-5-6-12-26-13-14-27(18(3)4)21(16-26)22(23,24)25/h17-21H,5-16H2,1-4H3.
What are the key properties of 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine?
4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine has a molecular weight of 390.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-methylpropyl)cyclohexyl]butyl]-1-propan-2-yl-2-(trifluoromethyl)piperazine is sourced from PubChem (CID 170569578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).