1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine

C13H19F2N3O2 — CID 75495047

IUPAC1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine
SMILESCCOc1cccc(CN/C(=N/C)NC)c1OC(F)F
InChIInChI=1S/C13H19F2N3O2/c1-4-19-10-7-5-6-9(11(10)20-12(14)15)8-18-13(16-2)17-3/h5-7,12H,4,8H2,1-3H3,(H2,16,17,18)
InChIKeyYULMGXYBCRRINW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.98
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine

1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine (PubChem CID 75495047) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine
PubChem CID75495047
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine
SMILESCCOc1cccc(CN/C(=N/C)NC)c1OC(F)F
InChIInChI=1S/C13H19F2N3O2/c1-4-19-10-7-5-6-9(11(10)20-12(14)15)8-18-13(16-2)17-3/h5-7,12H,4,8H2,1-3H3,(H2,16,17,18)
InChIKeyYULMGXYBCRRINW-UHFFFAOYSA-N
XLogP1.98
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine (CID 75495047) is 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine is CCOc1cccc(CN/C(=N/C)NC)c1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine?
The InChIKey is YULMGXYBCRRINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-4-19-10-7-5-6-9(11(10)20-12(14)15)8-18-13(16-2)17-3/h5-7,12H,4,8H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine?
1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine has a molecular weight of 287.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 75495047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).