2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C13H18F2IN3O — CID 111039925

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1OC(F)F.I
InChIInChI=1S/C13H17F2N3O.HI/c1-9(2)7-17-13(16)18-8-10-5-3-4-6-11(10)19-12(14)15;/h3-6,12H,1,7-8H2,2H3,(H3,16,17,18);1H
InChIKeyMERNTTLQXGJUIZ-UHFFFAOYSA-N
MW397.21 g/mol
LogP2.89
Rot. Bonds6

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111039925) has the molecular formula C13H18F2IN3O and a molecular weight of 397.21 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111039925
Molecular FormulaC13H18F2IN3O
Molecular Weight397.21 g/mol
Exact Mass397.05
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1OC(F)F.I
InChIInChI=1S/C13H17F2N3O.HI/c1-9(2)7-17-13(16)18-8-10-5-3-4-6-11(10)19-12(14)15;/h3-6,12H,1,7-8H2,2H3,(H3,16,17,18);1H
InChIKeyMERNTTLQXGJUIZ-UHFFFAOYSA-N
XLogP2.89
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 52.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111095445
1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111077060
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111034513
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111036327
1-cyclohexyl-2-[[2-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111039863
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111047580
2-[2-(2-fluorophenoxy)butyl]-1-(2-methylprop-2-enyl)guanidine
CID 136921204
2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111061006
2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
CID 110062319
1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
CID 120602779

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111039925) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccccc1OC(F)F.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is MERNTTLQXGJUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O.HI/c1-9(2)7-17-13(16)18-8-10-5-3-4-6-11(10)19-12(14)15;/h3-6,12H,1,7-8H2,2H3,(H3,16,17,18);1H.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 397.21 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111039925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).