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

C16H17F2N3 — CID 111060675

IUPAC2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCc2c(F)cccc2F)c1
InChIInChI=1S/C16H17F2N3/c1-11-4-2-5-12(10-11)21-16(19)20-9-8-13-14(17)6-3-7-15(13)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21)
InChIKeyNZFHUYONRSRSOG-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.24
Rot. Bonds4

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

2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine (PubChem CID 111060675) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
PubChem CID111060675
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCc2c(F)cccc2F)c1
InChIInChI=1S/C16H17F2N3/c1-11-4-2-5-12(10-11)21-16(19)20-9-8-13-14(17)6-3-7-15(13)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21)
InChIKeyNZFHUYONRSRSOG-UHFFFAOYSA-N
XLogP3.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.24
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

1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111095325
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
2-[2-(6-methyl-1H-indol-3-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111092490
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine (CID 111060675) is 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCc2c(F)cccc2F)c1.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine?
The InChIKey is NZFHUYONRSRSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-11-4-2-5-12(10-11)21-16(19)20-9-8-13-14(17)6-3-7-15(13)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21).
What are the key properties of 2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine?
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine has a molecular weight of 289.33 g/mol, XLogP of 3.24, 4 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)ethyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111060675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).