2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide

C11H21F3N4 — CID 103370742

IUPAC2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(C)C(CC)C1)C(F)(F)F
InChIInChI=1S/C11H21F3N4/c1-3-8-6-18(5-4-17(8)2)7-9(10(15)16)11(12,13)14/h8-9H,3-7H2,1-2H3,(H3,15,16)
InChIKeyWQFLPPWATBZRFT-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.13
Rot. Bonds4

About 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide

2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370742) has the molecular formula C11H21F3N4 and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370742
Molecular FormulaC11H21F3N4
Molecular Weight266.31 g/mol
Exact Mass266.17
IUPAC Name2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(C)C(CC)C1)C(F)(F)F
InChIInChI=1S/C11H21F3N4/c1-3-8-6-18(5-4-17(8)2)7-9(10(15)16)11(12,13)14/h8-9H,3-7H2,1-2H3,(H3,15,16)
InChIKeyWQFLPPWATBZRFT-UHFFFAOYSA-N
XLogP1.13
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.13
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-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide (CID 103370742) is 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CN1CCN(C)C(CC)C1)C(F)(F)F.
What is the InChIKey of 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is WQFLPPWATBZRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4/c1-3-8-6-18(5-4-17(8)2)7-9(10(15)16)11(12,13)14/h8-9H,3-7H2,1-2H3,(H3,15,16).
What are the key properties of 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 266.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).