2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C17H17F5IN3O — CID 111807497

IUPAC2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1F.I
InChIInChI=1S/C17H16F5N3O.HI/c1-10(14-7-2-11(18)8-15(14)19)9-24-16(23)25-12-3-5-13(6-4-12)26-17(20,21)22;/h2-8,10H,9H2,1H3,(H3,23,24,25);1H
InChIKeyQYOYCGADFVETDO-UHFFFAOYSA-N
MW501.24 g/mol
LogP5.01
Rot. Bonds5

About 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111807497) has the molecular formula C17H17F5IN3O and a molecular weight of 501.24 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111807497
Molecular FormulaC17H17F5IN3O
Molecular Weight501.24 g/mol
Exact Mass501.03
IUPAC Name2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1F.I
InChIInChI=1S/C17H16F5N3O.HI/c1-10(14-7-2-11(18)8-15(14)19)9-24-16(23)25-12-3-5-13(6-4-12)26-17(20,21)22;/h2-8,10H,9H2,1H3,(H3,23,24,25);1H
InChIKeyQYOYCGADFVETDO-UHFFFAOYSA-N
XLogP5.01
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.24
LogP ≤ 55.01
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

2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111058141
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
2-[2-(1,3-thiazol-2-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032784
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111056062

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111807497) is 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1F.I.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is QYOYCGADFVETDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O.HI/c1-10(14-7-2-11(18)8-15(14)19)9-24-16(23)25-12-3-5-13(6-4-12)26-17(20,21)22;/h2-8,10H,9H2,1H3,(H3,23,24,25);1H.
What are the key properties of 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 501.24 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111807497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).