2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide

C18H23FIN3 — CID 111095325

IUPAC2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(C)(C)c2ccccc2F)c1.I
InChIInChI=1S/C18H22FN3.HI/c1-13-7-6-8-14(11-13)22-17(20)21-12-18(2,3)15-9-4-5-10-16(15)19;/h4-11H,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyYSDRCELWRXXYNM-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.46
Rot. Bonds4

About 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111095325) has the molecular formula C18H23FIN3 and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111095325
Molecular FormulaC18H23FIN3
Molecular Weight427.31 g/mol
Exact Mass427.09
IUPAC Name2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(C)(C)c2ccccc2F)c1.I
InChIInChI=1S/C18H22FN3.HI/c1-13-7-6-8-14(11-13)22-17(20)21-12-18(2,3)15-9-4-5-10-16(15)19;/h4-11H,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyYSDRCELWRXXYNM-UHFFFAOYSA-N
XLogP4.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.46
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-(2-fluorophenyl)-2-methylpropyl]-1-propan-2-ylguanidine
CID 111095348
1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911361
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111819927
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111823708

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111095325) is 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CC(C)(C)c2ccccc2F)c1.I.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is YSDRCELWRXXYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3.HI/c1-13-7-6-8-14(11-13)22-17(20)21-12-18(2,3)15-9-4-5-10-16(15)19;/h4-11H,12H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 427.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111095325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).