2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine

C13H17F3N2 — CID 64930921

IUPAC2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine
SMILESCC(C)C1CNCCN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2/c1-8(2)12-7-17-3-4-18(12)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17H,3-4,7H2,1-2H3
InChIKeyFWIMYRPMIAKJRW-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.54
Rot. Bonds2

About 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine

2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine (PubChem CID 64930921) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine.

Molecular Properties

Compound Name2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine
PubChem CID64930921
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine
SMILESCC(C)C1CNCCN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2/c1-8(2)12-7-17-3-4-18(12)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17H,3-4,7H2,1-2H3
InChIKeyFWIMYRPMIAKJRW-UHFFFAOYSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine?
The IUPAC name of 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine (CID 64930921) is 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine.
What is the SMILES notation for 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine?
The canonical SMILES for 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine is CC(C)C1CNCCN1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine?
The InChIKey is FWIMYRPMIAKJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-8(2)12-7-17-3-4-18(12)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17H,3-4,7H2,1-2H3.
What are the key properties of 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine?
2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine has a molecular weight of 258.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-(3,4,5-trifluorophenyl)piperazine is sourced from PubChem (CID 64930921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).