1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine

C13H19F2N3O — CID 111806182

IUPAC1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2N3O/c1-13(2,3)18-12(16)17-6-7-19-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3,(H3,16,17,18)
InChIKeyYLMMFFYYLUAZCC-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.05
Rot. Bonds4

About 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine

1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine (PubChem CID 111806182) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
PubChem CID111806182
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2N3O/c1-13(2,3)18-12(16)17-6-7-19-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3,(H3,16,17,18)
InChIKeyYLMMFFYYLUAZCC-UHFFFAOYSA-N
XLogP2.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111806139
1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
CID 120770579
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111806150
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111806165

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine (CID 111806182) is 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine is CC(C)(C)N/C(N)=N/CCOc1ccc(F)c(F)c1.
What is the InChIKey of 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine?
The InChIKey is YLMMFFYYLUAZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-13(2,3)18-12(16)17-6-7-19-9-4-5-10(14)11(15)8-9/h4-5,8H,6-7H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine?
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine has a molecular weight of 271.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine is sourced from PubChem (CID 111806182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).