N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C₁₄H₂₅F₃N₄O — CID 109376081

About N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376081) has the molecular formula C₁₄H₂₅F₃N₄O and a molecular weight of 322.38 g/mol. Its IUPAC name is N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• PubChem CID: 109376081
• Molecular Formula: C₁₄H₂₅F₃N₄O
• Molecular Weight: 322.38 g/mol
• Exact Mass: 322.20
• IUPAC Name: N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
• SMILES: C/N=C(\NCC1(C)COC1)N1CCN(C(C)C(F)(F)F)CC1
• InChI: InChI=1S/C14H25F3N4O/c1-11(14(15,16)17)20-4-6-21(7-5-20)12(18-3)19-8-13(2)9-22-10-13/h11H,4-10H2,1-3H3,(H,18,19)
• InChIKey: FJGAQHPCLGBWSC-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.38
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The IUPAC name of N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376081) is N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

What is the SMILES notation for N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The canonical SMILES for N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1(C)COC1)N1CCN(C(C)C(F)(F)F)CC1.

What is the InChIKey of N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

The InChIKey is FJGAQHPCLGBWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O/c1-11(14(15,16)17)20-4-6-21(7-5-20)12(18-3)19-8-13(2)9-22-10-13/h11H,4-10H2,1-3H3,(H,18,19).

What are the key properties of N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?

N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 322.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109376081 — identifiers, structure, computed properties (public domain)

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