1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C11H23F3IN3O — CID 111226656

IUPAC1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCOCC(F)(F)F.I
InChIInChI=1S/C11H22F3N3O.HI/c1-3-6-16-10(15-4-2)17-7-5-8-18-9-11(12,13)14;/h3-9H2,1-2H3,(H2,15,16,17);1H
InChIKeyDZXOWXBZTIPTID-UHFFFAOYSA-N
MW397.22 g/mol
LogP2.54
Rot. Bonds8

About 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111226656) has the molecular formula C11H23F3IN3O and a molecular weight of 397.22 g/mol. Its IUPAC name is 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111226656
Molecular FormulaC11H23F3IN3O
Molecular Weight397.22 g/mol
Exact Mass397.08
IUPAC Name1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCCOCC(F)(F)F.I
InChIInChI=1S/C11H22F3N3O.HI/c1-3-6-16-10(15-4-2)17-7-5-8-18-9-11(12,13)14;/h3-9H2,1-2H3,(H2,15,16,17);1H
InChIKeyDZXOWXBZTIPTID-UHFFFAOYSA-N
XLogP2.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.54
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-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1,3-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111160875
1-(2-ethoxyethyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111894382
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110964776
1-ethyl-3-(3-methylbutyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110977407
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111199186
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-amino-3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104886394
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111226656) is 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCC/N=C(\NCC)NCCCOCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is DZXOWXBZTIPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O.HI/c1-3-6-16-10(15-4-2)17-7-5-8-18-9-11(12,13)14;/h3-9H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 397.22 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111226656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).