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

C11H23F3IN3O — CID 111178891

IUPAC2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC(F)(F)F)NCC(C)C.I
InChIInChI=1S/C11H22F3N3O.HI/c1-9(2)7-17-10(15-3)16-5-4-6-18-8-11(12,13)14;/h9H,4-8H2,1-3H3,(H2,15,16,17);1H
InChIKeyNWUDQWRLEOZQTE-UHFFFAOYSA-N
MW397.22 g/mol
LogP2.39
Rot. Bonds7

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

2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111178891) has the molecular formula C11H23F3IN3O and a molecular weight of 397.22 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111178891
Molecular FormulaC11H23F3IN3O
Molecular Weight397.22 g/mol
Exact Mass397.08
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC(F)(F)F)NCC(C)C.I
InChIInChI=1S/C11H22F3N3O.HI/c1-9(2)7-17-10(15-3)16-5-4-6-18-8-11(12,13)14;/h9H,4-8H2,1-3H3,(H2,15,16,17);1H
InChIKeyNWUDQWRLEOZQTE-UHFFFAOYSA-N
XLogP2.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-(2,2-Difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
CID 104858999
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
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-(2,2-Difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471115
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111178891) is 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOCC(F)(F)F)NCC(C)C.I.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NWUDQWRLEOZQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O.HI/c1-9(2)7-17-10(15-3)16-5-4-6-18-8-11(12,13)14;/h9H,4-8H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 397.22 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111178891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).