N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C15H29F3N4 — CID 109376117

IUPACN-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-12(15(16,17)18)21-8-10-22(11-9-21)13(19-5)20-7-6-14(2,3)4/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyLYEPHNUWCVTTJQ-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.57
Rot. Bonds3

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

N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376117) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376117
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC NameN-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-12(15(16,17)18)21-8-10-22(11-9-21)13(19-5)20-7-6-14(2,3)4/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyLYEPHNUWCVTTJQ-UHFFFAOYSA-N
XLogP2.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376117) is N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is LYEPHNUWCVTTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-12(15(16,17)18)21-8-10-22(11-9-21)13(19-5)20-7-6-14(2,3)4/h12H,6-11H2,1-5H3,(H,19,20).
What are the key properties of N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 322.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).