1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H20F4IN3O — CID 109474374

IUPAC1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccc(F)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C14H19F4N3O.HI/c1-19-13(21-9-7-14(16,17)18)20-8-2-10-22-12-5-3-11(15)4-6-12;/h3-6H,2,7-10H2,1H3,(H2,19,20,21);1H
InChIKeyIGEXPQSLCHICCA-UHFFFAOYSA-N
MW449.23 g/mol
LogP3.33
Rot. Bonds7

About 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474374) has the molecular formula C14H20F4IN3O and a molecular weight of 449.23 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474374
Molecular FormulaC14H20F4IN3O
Molecular Weight449.23 g/mol
Exact Mass449.06
IUPAC Name1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccc(F)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C14H19F4N3O.HI/c1-19-13(21-9-7-14(16,17)18)20-8-2-10-22-12-5-3-11(15)4-6-12;/h3-6H,2,7-10H2,1H3,(H2,19,20,21);1H
InChIKeyIGEXPQSLCHICCA-UHFFFAOYSA-N
XLogP3.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 53.33
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-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778938
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-(cyclopropylmethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111870100
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472101
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689315
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473164
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474374) is 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCOc1ccc(F)cc1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is IGEXPQSLCHICCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3O.HI/c1-19-13(21-9-7-14(16,17)18)20-8-2-10-22-12-5-3-11(15)4-6-12;/h3-6H,2,7-10H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 449.23 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).