2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide

C12H23F3N4 — CID 103370709

IUPAC2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(C(C)CC)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4/c1-3-9(2)19-6-4-18(5-7-19)8-10(11(16)17)12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17)
InChIKeyLUYAHODTZHXQHJ-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.52
Rot. Bonds5

About 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide

2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370709) has the molecular formula C12H23F3N4 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370709
Molecular FormulaC12H23F3N4
Molecular Weight280.34 g/mol
Exact Mass280.19
IUPAC Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(C(C)CC)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4/c1-3-9(2)19-6-4-18(5-7-19)8-10(11(16)17)12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17)
InChIKeyLUYAHODTZHXQHJ-UHFFFAOYSA-N
XLogP1.52
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.52
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-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide (CID 103370709) is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CN1CCN(C(C)CC)CC1)C(F)(F)F.
What is the InChIKey of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is LUYAHODTZHXQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4/c1-3-9(2)19-6-4-18(5-7-19)8-10(11(16)17)12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17).
What are the key properties of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 280.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).