1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine

C24H47F3N2O — CID 155214989

IUPAC1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine
SMILESCC(CC(C)C(C(C)CC(C)N1CCN(C(C)(C)C)CC1)C(F)(F)F)OC(C)(C)C
InChIInChI=1S/C24H47F3N2O/c1-17(15-19(3)28-11-13-29(14-12-28)22(5,6)7)21(24(25,26)27)18(2)16-20(4)30-23(8,9)10/h17-21H,11-16H2,1-10H3
InChIKeyLASDMDUTFASPGK-UHFFFAOYSA-N
MW436.65 g/mol
LogP6.23
Rot. Bonds8

About 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine

1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine (PubChem CID 155214989) has the molecular formula C24H47F3N2O and a molecular weight of 436.65 g/mol. Its IUPAC name is 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine
PubChem CID155214989
Molecular FormulaC24H47F3N2O
Molecular Weight436.65 g/mol
Exact Mass436.36
IUPAC Name1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine
SMILESCC(CC(C)C(C(C)CC(C)N1CCN(C(C)(C)C)CC1)C(F)(F)F)OC(C)(C)C
InChIInChI=1S/C24H47F3N2O/c1-17(15-19(3)28-11-13-29(14-12-28)22(5,6)7)21(24(25,26)27)18(2)16-20(4)30-23(8,9)10/h17-21H,11-16H2,1-10H3
InChIKeyLASDMDUTFASPGK-UHFFFAOYSA-N
XLogP6.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine?
The IUPAC name of 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine (CID 155214989) is 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine is CC(CC(C)C(C(C)CC(C)N1CCN(C(C)(C)C)CC1)C(F)(F)F)OC(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine?
The InChIKey is LASDMDUTFASPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47F3N2O/c1-17(15-19(3)28-11-13-29(14-12-28)22(5,6)7)21(24(25,26)27)18(2)16-20(4)30-23(8,9)10/h17-21H,11-16H2,1-10H3.
What are the key properties of 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine?
1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine has a molecular weight of 436.65 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)nonan-2-yl]piperazine is sourced from PubChem (CID 155214989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).