3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C10H19F2N3O — CID 109386509

IUPAC3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC(F)F)N(C)CC1CCOC1
InChIInChI=1S/C10H19F2N3O/c1-13-10(14-5-9(11)12)15(2)6-8-3-4-16-7-8/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyOGSVETCIZUEVSC-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.80
Rot. Bonds4

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

3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386509) has the molecular formula C10H19F2N3O and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386509
Molecular FormulaC10H19F2N3O
Molecular Weight235.28 g/mol
Exact Mass235.15
IUPAC Name3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC(F)F)N(C)CC1CCOC1
InChIInChI=1S/C10H19F2N3O/c1-13-10(14-5-9(11)12)15(2)6-8-3-4-16-7-8/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyOGSVETCIZUEVSC-UHFFFAOYSA-N
XLogP0.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.80
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

1,2-dimethyl-3-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382984
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[2-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025
3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385916
1,2-dimethyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109381536
3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382210

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386509) is 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC(F)F)N(C)CC1CCOC1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is OGSVETCIZUEVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2N3O/c1-13-10(14-5-9(11)12)15(2)6-8-3-4-16-7-8/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 235.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).