N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

C13H17F3N4 — CID 62358594

IUPACN'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESC/N=C(\N)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N4/c1-18-12(17)20-7-5-19(6-8-20)11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H2,17,18)
InChIKeyOBQZAOXHLNJPOJ-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.77
Rot. Bonds1

About N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (PubChem CID 62358594) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
PubChem CID62358594
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC NameN'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESC/N=C(\N)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N4/c1-18-12(17)20-7-5-19(6-8-20)11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H2,17,18)
InChIKeyOBQZAOXHLNJPOJ-UHFFFAOYSA-N
XLogP1.77
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (CID 62358594) is N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is C/N=C(\N)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is OBQZAOXHLNJPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c1-18-12(17)20-7-5-19(6-8-20)11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H2,17,18).
What are the key properties of N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 286.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 62358594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).