2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine

C13H17F3N2 — CID 64931376

IUPAC2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine
SMILESCC1CNC(C)(C)CN1c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2/c1-8-6-17-13(2,3)7-18(8)10-5-4-9(14)11(15)12(10)16/h4-5,8,17H,6-7H2,1-3H3
InChIKeyBPBXGFQCMRAAAC-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.68
Rot. Bonds1

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

2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine (PubChem CID 64931376) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine.

Molecular Properties

Compound Name2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine
PubChem CID64931376
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine
SMILESCC1CNC(C)(C)CN1c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2/c1-8-6-17-13(2,3)7-18(8)10-5-4-9(14)11(15)12(10)16/h4-5,8,17H,6-7H2,1-3H3
InChIKeyBPBXGFQCMRAAAC-UHFFFAOYSA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.68
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 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine?
The IUPAC name of 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine (CID 64931376) is 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine.
What is the SMILES notation for 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine?
The canonical SMILES for 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine is CC1CNC(C)(C)CN1c1ccc(F)c(F)c1F.
What is the InChIKey of 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine?
The InChIKey is BPBXGFQCMRAAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-8-6-17-13(2,3)7-18(8)10-5-4-9(14)11(15)12(10)16/h4-5,8,17H,6-7H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine?
2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine has a molecular weight of 258.29 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1-(2,3,4-trifluorophenyl)piperazine is sourced from PubChem (CID 64931376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).