1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H18F4IN3 — CID 111044999

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(F)cc1C(F)(F)F)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H17F4N3.HI/c19-14-6-4-13(16(9-14)18(20,21)22)10-24-17(23)25-15-7-5-11-2-1-3-12(11)8-15;/h4-9H,1-3,10H2,(H3,23,24,25);1H
InChIKeyXKXXQJMTUICQMZ-UHFFFAOYSA-N
MW479.26 g/mol
LogP4.88
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111044999) has the molecular formula C18H18F4IN3 and a molecular weight of 479.26 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111044999
Molecular FormulaC18H18F4IN3
Molecular Weight479.26 g/mol
Exact Mass479.05
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(F)cc1C(F)(F)F)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H17F4N3.HI/c19-14-6-4-13(16(9-14)18(20,21)22)10-24-17(23)25-15-7-5-11-2-1-3-12(11)8-15;/h4-9H,1-3,10H2,(H3,23,24,25);1H
InChIKeyXKXXQJMTUICQMZ-UHFFFAOYSA-N
XLogP4.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.26
LogP ≤ 54.88
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'}

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111800997
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111044974
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
CID 119164322
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111064556
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111823743
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 120581685

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111044999) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(F)cc1C(F)(F)F)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XKXXQJMTUICQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3.HI/c19-14-6-4-13(16(9-14)18(20,21)22)10-24-17(23)25-15-7-5-11-2-1-3-12(11)8-15;/h4-9H,1-3,10H2,(H3,23,24,25);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 479.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111044999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).