1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine

C12H23F3N4 — CID 136925864

IUPAC1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCCN(C)CC(F)(F)F)NCC
InChIInChI=1S/C12H23F3N4/c1-4-7-17-11(16-5-2)18-8-6-9-19(3)10-12(13,14)15/h4H,1,5-10H2,2-3H3,(H2,16,17,18)
InChIKeyZYPVFIMCYRJTFB-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.61
Rot. Bonds8

About 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine

1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine (PubChem CID 136925864) has the molecular formula C12H23F3N4 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
PubChem CID136925864
Molecular FormulaC12H23F3N4
Molecular Weight280.34 g/mol
Exact Mass280.19
IUPAC Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCCN(C)CC(F)(F)F)NCC
InChIInChI=1S/C12H23F3N4/c1-4-7-17-11(16-5-2)18-8-6-9-19(3)10-12(13,14)15/h4H,1,5-10H2,2-3H3,(H2,16,17,18)
InChIKeyZYPVFIMCYRJTFB-UHFFFAOYSA-N
XLogP1.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-N,4-N,4-N,6-tetrakis(prop-2-enyl)-1H-1,3,5-triazine-2,4-diamine
CID 176530661
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
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 71931268
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
1-butyl-3-prop-2-enyl-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014335
1-butyl-3-prop-2-enyl-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014336
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471249
1-[3-(Dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472021
2-[3-(Diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472411
2-[3-(Dipropylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474127

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine (CID 136925864) is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CCCN(C)CC(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine?
The InChIKey is ZYPVFIMCYRJTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4/c1-4-7-17-11(16-5-2)18-8-6-9-19(3)10-12(13,14)15/h4H,1,5-10H2,2-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine?
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine has a molecular weight of 280.34 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136925864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).