2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide

C17H18ClFIN3 — CID 111818759

IUPAC2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/C2CC2c2c(F)cccc2Cl)cc1.I
InChIInChI=1S/C17H17ClFN3.HI/c1-10-5-7-11(8-6-10)21-17(20)22-15-9-12(15)16-13(18)3-2-4-14(16)19;/h2-8,12,15H,9H2,1H3,(H3,20,21,22);1H
InChIKeyMMWDYUBUIFPESI-UHFFFAOYSA-N
MW445.71 g/mol
LogP4.69
Rot. Bonds3

About 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111818759) has the molecular formula C17H18ClFIN3 and a molecular weight of 445.71 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111818759
Molecular FormulaC17H18ClFIN3
Molecular Weight445.71 g/mol
Exact Mass445.02
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/C2CC2c2c(F)cccc2Cl)cc1.I
InChIInChI=1S/C17H17ClFN3.HI/c1-10-5-7-11(8-6-10)21-17(20)22-15-9-12(15)16-13(18)3-2-4-14(16)19;/h2-8,12,15H,9H2,1H3,(H3,20,21,22);1H
InChIKeyMMWDYUBUIFPESI-UHFFFAOYSA-N
XLogP4.69
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.71
LogP ≤ 54.69
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-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 119148151
ethyl 4-[[N'-[2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111818751
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111101022
1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111815381
2-[2-(2,6-difluorophenyl)cyclopropyl]-1,1-dimethylguanidine;hydroiodide
CID 119147957
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
1-(3-ethylphenyl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111101053
1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 120606121
1-(2,5-diethoxyphenyl)-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine
CID 111815388

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111818759) is 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/C2CC2c2c(F)cccc2Cl)cc1.I.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is MMWDYUBUIFPESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3.HI/c1-10-5-7-11(8-6-10)21-17(20)22-15-9-12(15)16-13(18)3-2-4-14(16)19;/h2-8,12,15H,9H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 445.71 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111818759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).