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

C14H30F3IN4 — CID 111835300

IUPAC1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C14H29F3N4.HI/c1-4-6-7-8-9-19-13(18-5-2)20-10-11-21(3)12-14(15,16)17;/h4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyKFCLUQZDFZSARE-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.23
Rot. Bonds10

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

1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111835300) has the molecular formula C14H30F3IN4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111835300
Molecular FormulaC14H30F3IN4
Molecular Weight438.32 g/mol
Exact Mass438.15
IUPAC Name1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C14H29F3N4.HI/c1-4-6-7-8-9-19-13(18-5-2)20-10-11-21(3)12-14(15,16)17;/h4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyKFCLUQZDFZSARE-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.23
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'}

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Related Compounds

1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-hexylguanidine;hydroiodide
CID 111161396
1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110978648
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835244
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885119
2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111546176
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192909
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111548332
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547410

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111835300) is 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCCCCC/N=C(\NCC)NCCN(C)CC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is KFCLUQZDFZSARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4.HI/c1-4-6-7-8-9-19-13(18-5-2)20-10-11-21(3)12-14(15,16)17;/h4-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111835300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).