1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H22F3IN4 — CID 120580620

IUPAC1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc2c(n1)CCCC2
InChIInChI=1S/C19H21F3N4.HI/c20-19(21,22)15-6-3-4-13(10-15)11-24-18(23)25-12-16-9-8-14-5-1-2-7-17(14)26-16;/h3-4,6,8-10H,1-2,5,7,11-12H2,(H3,23,24,25);1H
InChIKeyXWVUARPJXHMGSR-UHFFFAOYSA-N
MW490.31 g/mol
LogP4.20
Rot. Bonds4

About 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 120580620) has the molecular formula C19H22F3IN4 and a molecular weight of 490.31 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID120580620
Molecular FormulaC19H22F3IN4
Molecular Weight490.31 g/mol
Exact Mass490.08
IUPAC Name1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc2c(n1)CCCC2
InChIInChI=1S/C19H21F3N4.HI/c20-19(21,22)15-6-3-4-13(10-15)11-24-18(23)25-12-16-9-8-14-5-1-2-7-17(14)26-16;/h3-4,6,8-10H,1-2,5,7,11-12H2,(H3,23,24,25);1H
InChIKeyXWVUARPJXHMGSR-UHFFFAOYSA-N
XLogP4.20
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 119140939
1-phenyl-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine;hydroiodide
CID 120580606
2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 120580645
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 119141002
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122097565
1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122099445
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026746

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 120580620) is 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc2c(n1)CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XWVUARPJXHMGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4.HI/c20-19(21,22)15-6-3-4-13(10-15)11-24-18(23)25-12-16-9-8-14-5-1-2-7-17(14)26-16;/h3-4,6,8-10H,1-2,5,7,11-12H2,(H3,23,24,25);1H.
What are the key properties of 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 490.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 120580620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).