1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C9H19F3IN3O — CID 111547934

IUPAC1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCC(F)(F)F.I
InChIInChI=1S/C9H18F3N3O.HI/c1-13-8(14-5-3-7-16-2)15-6-4-9(10,11)12;/h3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyDKZNPSZOIULILK-UHFFFAOYSA-N
MW369.17 g/mol
LogP1.76
Rot. Bonds6

About 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111547934) has the molecular formula C9H19F3IN3O and a molecular weight of 369.17 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111547934
Molecular FormulaC9H19F3IN3O
Molecular Weight369.17 g/mol
Exact Mass369.05
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCC(F)(F)F.I
InChIInChI=1S/C9H18F3N3O.HI/c1-13-8(14-5-3-7-16-2)15-6-4-9(10,11)12;/h3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyDKZNPSZOIULILK-UHFFFAOYSA-N
XLogP1.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.76
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-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111547934) is 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCCOC)NCCC(F)(F)F.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DKZNPSZOIULILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O.HI/c1-13-8(14-5-3-7-16-2)15-6-4-9(10,11)12;/h3-7H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 369.17 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111547934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).