2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C17H18ClF3IN3O2 — CID 110061965

IUPAC2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Cl.I
InChIInChI=1S/C17H17ClF3N3O2.HI/c1-16(25,13-4-2-3-5-14(13)18)10-23-15(22)24-11-6-8-12(9-7-11)26-17(19,20)21;/h2-9,25H,10H2,1H3,(H3,22,23,24);1H
InChIKeyUEVAHIFRSNCZRQ-UHFFFAOYSA-N
MW515.70 g/mol
LogP4.49
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 110061965) has the molecular formula C17H18ClF3IN3O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID110061965
Molecular FormulaC17H18ClF3IN3O2
Molecular Weight515.70 g/mol
Exact Mass515.01
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Cl.I
InChIInChI=1S/C17H17ClF3N3O2.HI/c1-16(25,13-4-2-3-5-14(13)18)10-23-15(22)24-11-6-8-12(9-7-11)26-17(19,20)21;/h2-9,25H,10H2,1H3,(H3,22,23,24);1H
InChIKeyUEVAHIFRSNCZRQ-UHFFFAOYSA-N
XLogP4.49
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.49
H-Bond Donors ≤ 53
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

2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 110061966
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819956
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823846
1-tert-butyl-2-[2-(2-chlorophenyl)-2-hydroxypropyl]guanidine;hydroiodide
CID 110061971
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 110061965) is 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Cl.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is UEVAHIFRSNCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2.HI/c1-16(25,13-4-2-3-5-14(13)18)10-23-15(22)24-11-6-8-12(9-7-11)26-17(19,20)21;/h2-9,25H,10H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 515.70 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 110061965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).