1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C19H19F3IN3 — CID 111823168

IUPAC1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC#Cc2ccc(C(F)(F)F)cc2)c1.I
InChIInChI=1S/C19H18F3N3.HI/c1-13-10-14(2)12-17(11-13)25-18(23)24-9-3-4-15-5-7-16(8-6-15)19(20,21)22;/h5-8,10-12H,9H2,1-2H3,(H3,23,24,25);1H
InChIKeyNZHOVHAXZHHLKH-UHFFFAOYSA-N
MW473.28 g/mol
LogP4.72
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111823168) has the molecular formula C19H19F3IN3 and a molecular weight of 473.28 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
PubChem CID111823168
Molecular FormulaC19H19F3IN3
Molecular Weight473.28 g/mol
Exact Mass473.06
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC#Cc2ccc(C(F)(F)F)cc2)c1.I
InChIInChI=1S/C19H18F3N3.HI/c1-13-10-14(2)12-17(11-13)25-18(23)24-9-3-4-15-5-7-16(8-6-15)19(20,21)22;/h5-8,10-12H,9H2,1-2H3,(H3,23,24,25);1H
InChIKeyNZHOVHAXZHHLKH-UHFFFAOYSA-N
XLogP4.72
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063593
2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823147
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
2-[2-(dimethylamino)-2-methylpropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111028695
N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide
CID 111823141
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823185
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111823168) is 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC#Cc2ccc(C(F)(F)F)cc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The InChIKey is NZHOVHAXZHHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3.HI/c1-13-10-14(2)12-17(11-13)25-18(23)24-9-3-4-15-5-7-16(8-6-15)19(20,21)22;/h5-8,10-12H,9H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 473.28 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111823168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).