2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

C16H18F2IN3O — CID 111093267

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2cccc(OC(F)F)c2)c1.I
InChIInChI=1S/C16H17F2N3O.HI/c1-11-4-2-6-13(8-11)21-16(19)20-10-12-5-3-7-14(9-12)22-15(17)18;/h2-9,15H,10H2,1H3,(H3,19,20,21);1H
InChIKeyKXBVTJFNPSEGMG-UHFFFAOYSA-N
MW433.24 g/mol
LogP4.14
Rot. Bonds5

About 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111093267) has the molecular formula C16H18F2IN3O and a molecular weight of 433.24 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111093267
Molecular FormulaC16H18F2IN3O
Molecular Weight433.24 g/mol
Exact Mass433.05
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2cccc(OC(F)F)c2)c1.I
InChIInChI=1S/C16H17F2N3O.HI/c1-11-4-2-6-13(8-11)21-16(19)20-10-12-5-3-7-14(9-12)22-15(17)18;/h2-9,15H,10H2,1H3,(H3,19,20,21);1H
InChIKeyKXBVTJFNPSEGMG-UHFFFAOYSA-N
XLogP4.14
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 54.14
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-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111097943
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111051805
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110930301
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061374
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111093267) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/Cc2cccc(OC(F)F)c2)c1.I.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is KXBVTJFNPSEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O.HI/c1-11-4-2-6-13(8-11)21-16(19)20-10-12-5-3-7-14(9-12)22-15(17)18;/h2-9,15H,10H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 433.24 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111093267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).