2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine

C17H17F2N3 — CID 111815308

IUPAC2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/C2CC2c2c(F)cccc2F)c1
InChIInChI=1S/C17H17F2N3/c1-10-4-2-5-11(8-10)21-17(20)22-15-9-12(15)16-13(18)6-3-7-14(16)19/h2-8,12,15H,9H2,1H3,(H3,20,21,22)
InChIKeyAGTULUXTPLFAEB-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.56
Rot. Bonds3

About 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine

2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine (PubChem CID 111815308) has the molecular formula C17H17F2N3 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
PubChem CID111815308
Molecular FormulaC17H17F2N3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/C2CC2c2c(F)cccc2F)c1
InChIInChI=1S/C17H17F2N3/c1-10-4-2-5-11(8-10)21-17(20)22-15-9-12(15)16-13(18)6-3-7-14(16)19/h2-8,12,15H,9H2,1H3,(H3,20,21,22)
InChIKeyAGTULUXTPLFAEB-UHFFFAOYSA-N
XLogP3.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.56
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'}

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Related Compounds

2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333
2-(2-methylcyclopropyl)-1-(3-methylphenyl)guanidine
CID 119119381
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818759
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111101022
1-(3-ethylphenyl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111101053
1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111815381
1-(2,5-diethoxyphenyl)-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine
CID 111815388
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[2-(2,6-difluorophenyl)cyclopropyl]-1,1-dimethylguanidine;hydroiodide
CID 119147957
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine (CID 111815308) is 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/C2CC2c2c(F)cccc2F)c1.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine?
The InChIKey is AGTULUXTPLFAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3/c1-10-4-2-5-11(8-10)21-17(20)22-15-9-12(15)16-13(18)6-3-7-14(16)19/h2-8,12,15H,9H2,1H3,(H3,20,21,22).
What are the key properties of 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine?
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine has a molecular weight of 301.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111815308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).