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

C11H22FN3O — CID 109384465

IUPAC3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCCF)N(C)CC1CCOC1
InChIInChI=1S/C11H22FN3O/c1-13-11(14-6-3-5-12)15(2)8-10-4-7-16-9-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyGNDLZBQXXSKREO-UHFFFAOYSA-N
MW231.31 g/mol
LogP0.89
Rot. Bonds5

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

3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109384465) has the molecular formula C11H22FN3O and a molecular weight of 231.31 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109384465
Molecular FormulaC11H22FN3O
Molecular Weight231.31 g/mol
Exact Mass231.17
IUPAC Name3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCCF)N(C)CC1CCOC1
InChIInChI=1S/C11H22FN3O/c1-13-11(14-6-3-5-12)15(2)8-10-4-7-16-9-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyGNDLZBQXXSKREO-UHFFFAOYSA-N
XLogP0.89
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
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

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-[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
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
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 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109384465) is 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCCCF)N(C)CC1CCOC1.
What is the InChIKey of 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GNDLZBQXXSKREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FN3O/c1-13-11(14-6-3-5-12)15(2)8-10-4-7-16-9-10/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 231.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109384465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).