1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H17F3IN3O2 — CID 111800791

IUPAC1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC(F)(F)F)cc1OC.I
InChIInChI=1S/C12H16F3N3O2.HI/c1-19-9-4-3-8(7-10(9)20-2)18-11(16)17-6-5-12(13,14)15;/h3-4,7H,5-6H2,1-2H3,(H3,16,17,18);1H
InChIKeyPSKBOBKPIWUUCU-UHFFFAOYSA-N
MW419.19 g/mol
LogP3.00
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111800791) has the molecular formula C12H17F3IN3O2 and a molecular weight of 419.19 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111800791
Molecular FormulaC12H17F3IN3O2
Molecular Weight419.19 g/mol
Exact Mass419.03
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC(F)(F)F)cc1OC.I
InChIInChI=1S/C12H16F3N3O2.HI/c1-19-9-4-3-8(7-10(9)20-2)18-11(16)17-6-5-12(13,14)15;/h3-4,7H,5-6H2,1-2H3,(H3,16,17,18);1H
InChIKeyPSKBOBKPIWUUCU-UHFFFAOYSA-N
XLogP3.00
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066486
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111046685
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111800791) is 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCC(F)(F)F)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is PSKBOBKPIWUUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2.HI/c1-19-9-4-3-8(7-10(9)20-2)18-11(16)17-6-5-12(13,14)15;/h3-4,7H,5-6H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 419.19 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111800791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).