1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C13H24F3N3O2 — CID 109382510

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C13H24F3N3O2/c1-17-12(19(2)8-11-4-7-20-9-11)18-5-3-6-21-10-13(14,15)16/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyMIQQBKMBLNTCLM-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.50
Rot. Bonds7

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 109382510) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID109382510
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)N(C)CC1CCOC1
InChIInChI=1S/C13H24F3N3O2/c1-17-12(19(2)8-11-4-7-20-9-11)18-5-3-6-21-10-13(14,15)16/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyMIQQBKMBLNTCLM-UHFFFAOYSA-N
XLogP1.50
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
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
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine
CID 109383730
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109383917
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109383918

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 109382510) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is MIQQBKMBLNTCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-17-12(19(2)8-11-4-7-20-9-11)18-5-3-6-21-10-13(14,15)16/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 311.35 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 109382510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).