2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C15H27F3N4 — CID 71931268

IUPAC2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCN/C(=N\CC(C)C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4/c1-4-6-19-14(20-8-12(2)3)21-9-13-5-7-22(10-13)11-15(16,17)18/h4,12-13H,1,5-11H2,2-3H3,(H2,19,20,21)
InChIKeyKOUHCMGKIJUTDP-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.25
Rot. Bonds7

About 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 71931268) has the molecular formula C15H27F3N4 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID71931268
Molecular FormulaC15H27F3N4
Molecular Weight320.40 g/mol
Exact Mass320.22
IUPAC Name2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCN/C(=N\CC(C)C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4/c1-4-6-19-14(20-8-12(2)3)21-9-13-5-7-22(10-13)11-15(16,17)18/h4,12-13H,1,5-11H2,2-3H3,(H2,19,20,21)
InChIKeyKOUHCMGKIJUTDP-UHFFFAOYSA-N
XLogP2.25
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62313815
1-Ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361982
1-Propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62361983
2-(2-Methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62362204
2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 71879086
2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 71879087
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 71931267
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 75462595
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 75462596
2-methyl-1-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 94398076
2-methyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 94398077
1-butyl-3-prop-2-enyl-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014335

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 71931268) is 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C=CCN/C(=N\CC(C)C)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is KOUHCMGKIJUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4/c1-4-6-19-14(20-8-12(2)3)21-9-13-5-7-22(10-13)11-15(16,17)18/h4,12-13H,1,5-11H2,2-3H3,(H2,19,20,21).
What are the key properties of 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 320.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 71931268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).