1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C19H22ClF3IN3O — CID 111174630

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1Cl.I
InChIInChI=1S/C19H21ClF3N3O.HI/c1-24-18(26-11-16-4-2-3-5-17(16)20)25-10-14-6-8-15(9-7-14)12-27-13-19(21,22)23;/h2-9H,10-13H2,1H3,(H2,24,25,26);1H
InChIKeyLJHDYUSEWMRLKE-UHFFFAOYSA-N
MW527.76 g/mol
LogP4.90
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111174630) has the molecular formula C19H22ClF3IN3O and a molecular weight of 527.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111174630
Molecular FormulaC19H22ClF3IN3O
Molecular Weight527.76 g/mol
Exact Mass527.04
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1Cl.I
InChIInChI=1S/C19H21ClF3N3O.HI/c1-24-18(26-11-16-4-2-3-5-17(16)20)25-10-14-6-8-15(9-7-14)12-27-13-19(21,22)23;/h2-9H,10-13H2,1H3,(H2,24,25,26);1H
InChIKeyLJHDYUSEWMRLKE-UHFFFAOYSA-N
XLogP4.90
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.76
LogP ≤ 54.90
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-[(2-chlorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174962
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856387
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964300
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857864
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111174630) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(COCC(F)(F)F)cc1)NCc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LJHDYUSEWMRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O.HI/c1-24-18(26-11-16-4-2-3-5-17(16)20)25-10-14-6-8-15(9-7-14)12-27-13-19(21,22)23;/h2-9H,10-13H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.76 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111174630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).