1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H23F3IN3O3S — CID 109445730

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C19H22F3N3O3S.HI/c1-23-19(24-10-13-4-3-5-17(8-13)28-18(21)22)25-11-15-9-16(20)7-6-14(15)12-29(2,26)27;/h3-9,18H,10-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyVXHJEQXSJMFRSD-UHFFFAOYSA-N
MW557.38 g/mol
LogP3.45
Rot. Bonds8

About 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109445730) has the molecular formula C19H23F3IN3O3S and a molecular weight of 557.38 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109445730
Molecular FormulaC19H23F3IN3O3S
Molecular Weight557.38 g/mol
Exact Mass557.05
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C19H22F3N3O3S.HI/c1-23-19(24-10-13-4-3-5-17(8-13)28-18(21)22)25-11-15-9-16(20)7-6-14(15)12-29(2,26)27;/h3-9,18H,10-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyVXHJEQXSJMFRSD-UHFFFAOYSA-N
XLogP3.45
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875934
1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445167
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445468
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444844
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446424
1-[2-(4-chlorophenoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445368
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445098

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109445730) is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC(F)F)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VXHJEQXSJMFRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S.HI/c1-23-19(24-10-13-4-3-5-17(8-13)28-18(21)22)25-11-15-9-16(20)7-6-14(15)12-29(2,26)27;/h3-9,18H,10-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 557.38 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).