2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C11H21F2N3O — CID 109383398

IUPAC2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(F)F)N(C)CC1CCOC1
InChIInChI=1S/C11H21F2N3O/c1-3-14-11(15-6-10(12)13)16(2)7-9-4-5-17-8-9/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyFSMKKOYFZYWXJW-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.19
Rot. Bonds5

About 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383398) has the molecular formula C11H21F2N3O and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383398
Molecular FormulaC11H21F2N3O
Molecular Weight249.30 g/mol
Exact Mass249.17
IUPAC Name2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(F)F)N(C)CC1CCOC1
InChIInChI=1S/C11H21F2N3O/c1-3-14-11(15-6-10(12)13)16(2)7-9-4-5-17-8-9/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyFSMKKOYFZYWXJW-UHFFFAOYSA-N
XLogP1.19
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
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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Related Compounds

1-Methyl-3-(tetrahydro-3-furylmethyl)guanidine
CID 16760148
N-methyl-N'-[(oxolan-3-yl)methyl]guanidine hydrochloride
CID 139034323
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381969
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381970
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383351
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383352
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109383619
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109383620
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109383729

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383398) is 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC(F)F)N(C)CC1CCOC1.
What is the InChIKey of 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is FSMKKOYFZYWXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3O/c1-3-14-11(15-6-10(12)13)16(2)7-9-4-5-17-8-9/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 249.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).