1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane

C20H33F3N2O — CID 176934535

IUPAC1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
SMILESCC.CCCCN1CCN(c2ccc(C(C)C)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C18H27F3N2O.C2H6/c1-4-5-8-22-9-11-23(12-10-22)15-6-7-16(14(2)3)17(13-15)24-18(19,20)21;1-2/h6-7,13-14H,4-5,8-12H2,1-3H3;1-2H3
InChIKeyQNLBUXKGTIIPLD-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.66
Rot. Bonds6

About 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane

1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane (PubChem CID 176934535) has the molecular formula C20H33F3N2O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane.

Molecular Properties

Compound Name1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
PubChem CID176934535
Molecular FormulaC20H33F3N2O
Molecular Weight374.49 g/mol
Exact Mass374.25
IUPAC Name1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
SMILESCC.CCCCN1CCN(c2ccc(C(C)C)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C18H27F3N2O.C2H6/c1-4-5-8-22-9-11-23(12-10-22)15-6-7-16(14(2)3)17(13-15)24-18(19,20)21;1-2/h6-7,13-14H,4-5,8-12H2,1-3H3;1-2H3
InChIKeyQNLBUXKGTIIPLD-UHFFFAOYSA-N
XLogP5.66
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane?
The IUPAC name of 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane (CID 176934535) is 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane.
What is the SMILES notation for 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane?
The canonical SMILES for 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane is CC.CCCCN1CCN(c2ccc(C(C)C)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane?
The InChIKey is QNLBUXKGTIIPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O.C2H6/c1-4-5-8-22-9-11-23(12-10-22)15-6-7-16(14(2)3)17(13-15)24-18(19,20)21;1-2/h6-7,13-14H,4-5,8-12H2,1-3H3;1-2H3.
What are the key properties of 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane?
1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane has a molecular weight of 374.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane is sourced from PubChem (CID 176934535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).