2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine

C13H19F2N3O — CID 86777215

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cccc(OC(F)F)c1)NCC
InChIInChI=1S/C13H19F2N3O/c1-3-16-13(17-4-2)18-9-10-6-5-7-11(8-10)19-12(14)15/h5-8,12H,3-4,9H2,1-2H3,(H2,16,17,18)
InChIKeyAIEGAQGBPJNWGS-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.36
Rot. Bonds6

About 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine

2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine (PubChem CID 86777215) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine
PubChem CID86777215
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cccc(OC(F)F)c1)NCC
InChIInChI=1S/C13H19F2N3O/c1-3-16-13(17-4-2)18-9-10-6-5-7-11(8-10)19-12(14)15/h5-8,12H,3-4,9H2,1-2H3,(H2,16,17,18)
InChIKeyAIEGAQGBPJNWGS-UHFFFAOYSA-N
XLogP2.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine (CID 86777215) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine is CCNC(=NCc1cccc(OC(F)F)c1)NCC.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
The InChIKey is AIEGAQGBPJNWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-3-16-13(17-4-2)18-9-10-6-5-7-11(8-10)19-12(14)15/h5-8,12H,3-4,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine has a molecular weight of 271.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine is sourced from PubChem (CID 86777215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).