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

C14H27F3N4 — CID 109376459

IUPACN-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-5-18-13(19-10-11(2)3)21-8-6-20(7-9-21)12(4)14(15,16)17/h11-12H,5-10H2,1-4H3,(H,18,19)
InChIKeyXQSUGDABTKGXCU-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.18
Rot. Bonds4

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

N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376459) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376459
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC NameN-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4/c1-5-18-13(19-10-11(2)3)21-8-6-20(7-9-21)12(4)14(15,16)17/h11-12H,5-10H2,1-4H3,(H,18,19)
InChIKeyXQSUGDABTKGXCU-UHFFFAOYSA-N
XLogP2.18
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.18
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-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376459) is N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is XQSUGDABTKGXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-5-18-13(19-10-11(2)3)21-8-6-20(7-9-21)12(4)14(15,16)17/h11-12H,5-10H2,1-4H3,(H,18,19).
What are the key properties of N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 308.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).