2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

C11H23F3N4 — CID 111835611

IUPAC2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESC/N=C(/NCCN(C)CC(F)(F)F)NCC(C)C
InChIInChI=1S/C11H23F3N4/c1-9(2)7-17-10(15-3)16-5-6-18(4)8-11(12,13)14/h9H,5-8H2,1-4H3,(H2,15,16,17)
InChIKeyWAUCZXDSSXWQLQ-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.30
Rot. Bonds6

About 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (PubChem CID 111835611) has the molecular formula C11H23F3N4 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
PubChem CID111835611
Molecular FormulaC11H23F3N4
Molecular Weight268.33 g/mol
Exact Mass268.19
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESC/N=C(/NCCN(C)CC(F)(F)F)NCC(C)C
InChIInChI=1S/C11H23F3N4/c1-9(2)7-17-10(15-3)16-5-6-18(4)8-11(12,13)14/h9H,5-8H2,1-4H3,(H2,15,16,17)
InChIKeyWAUCZXDSSXWQLQ-UHFFFAOYSA-N
XLogP1.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (CID 111835611) is 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is C/N=C(/NCCN(C)CC(F)(F)F)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The InChIKey is WAUCZXDSSXWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N4/c1-9(2)7-17-10(15-3)16-5-6-18(4)8-11(12,13)14/h9H,5-8H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine has a molecular weight of 268.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is sourced from PubChem (CID 111835611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).