1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine

C20H24ClF3N2O — CID 22762695

IUPAC1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)(C)c1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C20H24ClF3N2O/c1-19(2,3)18-7-5-15(27-18)13-25-8-10-26(11-9-25)14-4-6-17(21)16(12-14)20(22,23)24/h4-7,12H,8-11,13H2,1-3H3
InChIKeyRIAINORAPLPNCB-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.57
Rot. Bonds3

About 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine

1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine (PubChem CID 22762695) has the molecular formula C20H24ClF3N2O and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
PubChem CID22762695
Molecular FormulaC20H24ClF3N2O
Molecular Weight400.87 g/mol
Exact Mass400.15
IUPAC Name1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)(C)c1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C20H24ClF3N2O/c1-19(2,3)18-7-5-15(27-18)13-25-8-10-26(11-9-25)14-4-6-17(21)16(12-14)20(22,23)24/h4-7,12H,8-11,13H2,1-3H3
InChIKeyRIAINORAPLPNCB-UHFFFAOYSA-N
XLogP5.57
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine (CID 22762695) is 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine is CC(C)(C)c1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)o1.
What is the InChIKey of 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is RIAINORAPLPNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N2O/c1-19(2,3)18-7-5-15(27-18)13-25-8-10-26(11-9-25)14-4-6-17(21)16(12-14)20(22,23)24/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 400.87 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butylfuran-2-yl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 22762695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).