N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C15H29F3N4 — CID 109378996

IUPACN-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-4-5-6-7-8-20-14(19-3)22-11-9-21(10-12-22)13(2)15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20)
InChIKeyZZWLRDBLJNUUQH-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.71
Rot. Bonds6

About N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378996) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378996
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC NameN-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-4-5-6-7-8-20-14(19-3)22-11-9-21(10-12-22)13(2)15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20)
InChIKeyZZWLRDBLJNUUQH-UHFFFAOYSA-N
XLogP2.71
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378996) is N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCCCCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is ZZWLRDBLJNUUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-4-5-6-7-8-20-14(19-3)22-11-9-21(10-12-22)13(2)15(16,17)18/h13H,4-12H2,1-3H3,(H,19,20).
What are the key properties of N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 322.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).