2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C12H23F3IN3O2 — CID 111137582

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC1CCCO1.I
InChIInChI=1S/C12H22F3N3O2.HI/c1-16-11(18-8-10-4-2-7-20-10)17-5-3-6-19-9-12(13,14)15;/h10H,2-9H2,1H3,(H2,16,17,18);1H
InChIKeyUXQBWBKELRXEOG-UHFFFAOYSA-N
MW425.23 g/mol
LogP1.92
Rot. Bonds7

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111137582) has the molecular formula C12H23F3IN3O2 and a molecular weight of 425.23 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111137582
Molecular FormulaC12H23F3IN3O2
Molecular Weight425.23 g/mol
Exact Mass425.08
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC1CCCO1.I
InChIInChI=1S/C12H22F3N3O2.HI/c1-16-11(18-8-10-4-2-7-20-10)17-5-3-6-19-9-12(13,14)15;/h10H,2-9H2,1H3,(H2,16,17,18);1H
InChIKeyUXQBWBKELRXEOG-UHFFFAOYSA-N
XLogP1.92
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778932
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510651
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111137582) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is UXQBWBKELRXEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2.HI/c1-16-11(18-8-10-4-2-7-20-10)17-5-3-6-19-9-12(13,14)15;/h10H,2-9H2,1H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 425.23 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111137582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).