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

C12H23F6IN4 — CID 109471290

IUPAC1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(F)(F)F.I
InChIInChI=1S/C12H22F6N4.HI/c1-3-19-10(21-7-5-11(13,14)15)20-6-4-8-22(2)9-12(16,17)18;/h3-9H2,1-2H3,(H2,19,20,21);1H
InChIKeySHRHHFRWBHZNGL-UHFFFAOYSA-N
MW464.24 g/mol
LogP3.00
Rot. Bonds8

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

1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471290) has the molecular formula C12H23F6IN4 and a molecular weight of 464.24 g/mol. Its IUPAC name is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471290
Molecular FormulaC12H23F6IN4
Molecular Weight464.24 g/mol
Exact Mass464.09
IUPAC Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(F)(F)F.I
InChIInChI=1S/C12H22F6N4.HI/c1-3-19-10(21-7-5-11(13,14)15)20-6-4-8-22(2)9-12(16,17)18;/h3-9H2,1-2H3,(H2,19,20,21);1H
InChIKeySHRHHFRWBHZNGL-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 53.00
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'}

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Related Compounds

1,1-Bis(5,5-difluoro-4,6-dihydropyrimidin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 175060736
1,1,2-Trimethyl-3-(1,2,3,3-tetrafluoropropyl)guanidine
CID 175541994
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 56801272
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 56801273
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine;hydroiodide
CID 75532965
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine
CID 75532966
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378971
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471248
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471249
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471291
1-Ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471300
1-Ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471304

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471290) is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SHRHHFRWBHZNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F6N4.HI/c1-3-19-10(21-7-5-11(13,14)15)20-6-4-8-22(2)9-12(16,17)18;/h3-9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 464.24 g/mol, XLogP of 3.00, 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-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).