2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

C9H17F3N4 — CID 62967530

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4/c1-7(8(13)14)16-4-2-15(3-5-16)6-9(10,11)12/h7H,2-6H2,1H3,(H3,13,14)
InChIKeySJAMZKYROGSJIH-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.49
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 62967530) has the molecular formula C9H17F3N4 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID62967530
Molecular FormulaC9H17F3N4
Molecular Weight238.26 g/mol
Exact Mass238.14
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4/c1-7(8(13)14)16-4-2-15(3-5-16)6-9(10,11)12/h7H,2-6H2,1H3,(H3,13,14)
InChIKeySJAMZKYROGSJIH-UHFFFAOYSA-N
XLogP0.49
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 62967530) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is [H]/N=C(\N)C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is SJAMZKYROGSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4/c1-7(8(13)14)16-4-2-15(3-5-16)6-9(10,11)12/h7H,2-6H2,1H3,(H3,13,14).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 238.26 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 62967530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).