N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C12H22F3IN4 — CID 109376940

IUPACN'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C12H21F3N4.HI/c1-4-5-17-11(16-3)19-8-6-18(7-9-19)10(2)12(13,14)15;/h4,10H,1,5-9H2,2-3H3,(H,16,17);1H
InChIKeySSDXPNNHOABCAC-UHFFFAOYSA-N
MW406.23 g/mol
LogP1.93
Rot. Bonds3

About N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376940) has the molecular formula C12H22F3IN4 and a molecular weight of 406.23 g/mol. Its IUPAC name is N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376940
Molecular FormulaC12H22F3IN4
Molecular Weight406.23 g/mol
Exact Mass406.08
IUPAC NameN'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C12H21F3N4.HI/c1-4-5-17-11(16-3)19-8-6-18(7-9-19)10(2)12(13,14)15;/h4,10H,1,5-9H2,2-3H3,(H,16,17);1H
InChIKeySSDXPNNHOABCAC-UHFFFAOYSA-N
XLogP1.93
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 51.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376940) is N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C=CCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SSDXPNNHOABCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4.HI/c1-4-5-17-11(16-3)19-8-6-18(7-9-19)10(2)12(13,14)15;/h4,10H,1,5-9H2,2-3H3,(H,16,17);1H.
What are the key properties of N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 406.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).