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

C19H23F3IN3O — CID 111038988

IUPAC1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(COCC(F)(F)F)cc2)cc1C.I
InChIInChI=1S/C19H22F3N3O.HI/c1-13-3-8-17(9-14(13)2)25-18(23)24-10-15-4-6-16(7-5-15)11-26-12-19(20,21)22;/h3-9H,10-12H2,1-2H3,(H3,23,24,25);1H
InChIKeyKAVBBXSPFKMVBH-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.93
Rot. Bonds6

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

1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111038988) has the molecular formula C19H23F3IN3O and a molecular weight of 493.31 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111038988
Molecular FormulaC19H23F3IN3O
Molecular Weight493.31 g/mol
Exact Mass493.08
IUPAC Name1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(COCC(F)(F)F)cc2)cc1C.I
InChIInChI=1S/C19H22F3N3O.HI/c1-13-3-8-17(9-14(13)2)25-18(23)24-10-15-4-6-16(7-5-15)11-26-12-19(20,21)22;/h3-9H,10-12H2,1-2H3,(H3,23,24,25);1H
InChIKeyKAVBBXSPFKMVBH-UHFFFAOYSA-N
XLogP4.93
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.93
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-(4-ethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111039002
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120581748
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120913413
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine
CID 120581749
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111038999
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111038988) is 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccc(COCC(F)(F)F)cc2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KAVBBXSPFKMVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O.HI/c1-13-3-8-17(9-14(13)2)25-18(23)24-10-15-4-6-16(7-5-15)11-26-12-19(20,21)22;/h3-9H,10-12H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 493.31 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111038988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).