2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C11H23F3IN3O — CID 109472554

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

About 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472554) has the molecular formula C11H23F3IN3O and a molecular weight of 397.22 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472554
Molecular FormulaC11H23F3IN3O
Molecular Weight397.22 g/mol
Exact Mass397.08
IUPAC Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C11H22F3N3O.HI/c1-9(2)8-18-7-6-17-10(15-3)16-5-4-11(12,13)14;/h9H,4-8H2,1-3H3,(H2,15,16,17);1H
InChIKeyKBANYLMXJWUKFX-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

1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
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-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
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
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471415
1-[2-(2-Methoxyethoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472554) is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCOCC(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is KBANYLMXJWUKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O.HI/c1-9(2)8-18-7-6-17-10(15-3)16-5-4-11(12,13)14;/h9H,4-8H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)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-(2-methylpropoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).