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

C9H17F3N4 — CID 109376105

IUPACN'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\N)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4/c1-7(9(10,11)12)15-3-5-16(6-4-15)8(13)14-2/h7H,3-6H2,1-2H3,(H2,13,14)
InChIKeyAQEZFRYCVWQDOW-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.50
Rot. Bonds1

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

N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376105) has the molecular formula C9H17F3N4 and a molecular weight of 238.26 g/mol. Its IUPAC name is N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376105
Molecular FormulaC9H17F3N4
Molecular Weight238.26 g/mol
Exact Mass238.14
IUPAC NameN'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\N)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4/c1-7(9(10,11)12)15-3-5-16(6-4-15)8(13)14-2/h7H,3-6H2,1-2H3,(H2,13,14)
InChIKeyAQEZFRYCVWQDOW-UHFFFAOYSA-N
XLogP0.50
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.50
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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376105) is N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\N)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is AQEZFRYCVWQDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4/c1-7(9(10,11)12)15-3-5-16(6-4-15)8(13)14-2/h7H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 238.26 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).