1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine

C6H13F2N3O — CID 103090728

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCOCC(F)F
InChIInChI=1S/C6H13F2N3O/c1-10-6(9)11-2-3-12-4-5(7)8/h5H,2-4H2,1H3,(H3,9,10,11)
InChIKeyRUNCBQWEKTYRKO-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.20
Rot. Bonds5

About 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine

1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine (PubChem CID 103090728) has the molecular formula C6H13F2N3O and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine
PubChem CID103090728
Molecular FormulaC6H13F2N3O
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCOCC(F)F
InChIInChI=1S/C6H13F2N3O/c1-10-6(9)11-2-3-12-4-5(7)8/h5H,2-4H2,1H3,(H3,9,10,11)
InChIKeyRUNCBQWEKTYRKO-UHFFFAOYSA-N
XLogP-0.20
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.20
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

2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
1-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362590
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
N-[2-(2,2-difluoroethoxy)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 103090727
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-[2-(2,2-Difluoroethoxy)ethyl]-1-ethylguanidine
CID 103090734
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine (CID 103090728) is 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine is C/N=C(\N)NCCOCC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine?
The InChIKey is RUNCBQWEKTYRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2N3O/c1-10-6(9)11-2-3-12-4-5(7)8/h5H,2-4H2,1H3,(H3,9,10,11).
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine?
1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine has a molecular weight of 181.19 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 103090728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).