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

C11H20F6IN3O — CID 109472272

IUPAC1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCC(F)(F)F.I
InChIInChI=1S/C11H19F6N3O.HI/c1-2-18-9(20-6-4-10(12,13)14)19-5-3-7-21-8-11(15,16)17;/h2-8H2,1H3,(H2,18,19,20);1H
InChIKeyOKAOIPPWGMQCCU-UHFFFAOYSA-N
MW451.19 g/mol
LogP3.08
Rot. Bonds8

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

1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472272) has the molecular formula C11H20F6IN3O and a molecular weight of 451.19 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472272
Molecular FormulaC11H20F6IN3O
Molecular Weight451.19 g/mol
Exact Mass451.06
IUPAC Name1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCC(F)(F)F.I
InChIInChI=1S/C11H19F6N3O.HI/c1-2-18-9(20-6-4-10(12,13)14)19-5-3-7-21-8-11(15,16)17;/h2-8H2,1H3,(H2,18,19,20);1H
InChIKeyOKAOIPPWGMQCCU-UHFFFAOYSA-N
XLogP3.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.19
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472272) is 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is OKAOIPPWGMQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F6N3O.HI/c1-2-18-9(20-6-4-10(12,13)14)19-5-3-7-21-8-11(15,16)17;/h2-8H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 451.19 g/mol, XLogP of 3.08, 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-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).