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

C12H24F3IN4 — CID 136925863

IUPAC1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCN(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C12H23F3N4.HI/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);1H
InChIKeyXNHXVKDTLJXIBA-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.23
Rot. Bonds8

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

1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925863) has the molecular formula C12H24F3IN4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925863
Molecular FormulaC12H24F3IN4
Molecular Weight408.25 g/mol
Exact Mass408.10
IUPAC Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCN(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C12H23F3N4.HI/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);1H
InChIKeyXNHXVKDTLJXIBA-UHFFFAOYSA-N
XLogP2.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.23
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': 'iodine', '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;hydroiodide
CID 71879086
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;hydroiodide
CID 109471248
1-[3-(Dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472020
2-[3-(Diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472410
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496040

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide (CID 136925863) is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCCN(C)CC(F)(F)F)NCC.I.
What is the InChIKey of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is XNHXVKDTLJXIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4.HI/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);1H.
What are the key properties of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 408.25 g/mol, XLogP of 2.23, 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;hydroiodide is sourced from PubChem (CID 136925863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).