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

C11H22F3IN4 — CID 136926188

IUPAC1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCN(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C11H21F3N4.HI/c1-4-6-16-10(15-5-2)17-7-8-18(3)9-11(12,13)14;/h4H,1,5-9H2,2-3H3,(H2,15,16,17);1H
InChIKeyBAHBPPLJXUQIEG-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.84
Rot. Bonds7

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

1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136926188) has the molecular formula C11H22F3IN4 and a molecular weight of 394.22 g/mol. Its IUPAC name is 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136926188
Molecular FormulaC11H22F3IN4
Molecular Weight394.22 g/mol
Exact Mass394.08
IUPAC Name1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCN(C)CC(F)(F)F)NCC.I
InChIInChI=1S/C11H21F3N4.HI/c1-4-6-16-10(15-5-2)17-7-8-18(3)9-11(12,13)14;/h4H,1,5-9H2,2-3H3,(H2,15,16,17);1H
InChIKeyBAHBPPLJXUQIEG-UHFFFAOYSA-N
XLogP1.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.84
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 71879086
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376448
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376449
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376940
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376941
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471772
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472370
1-[2-(Diethylamino)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474422
1-Ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474842
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497369
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine
CID 109497370
1,2-Dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136926188) is 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCN(C)CC(F)(F)F)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is BAHBPPLJXUQIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4.HI/c1-4-6-16-10(15-5-2)17-7-8-18(3)9-11(12,13)14;/h4H,1,5-9H2,2-3H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 394.22 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136926188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).