2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H26F3IN4 — CID 109471282

IUPAC2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C12H25F3N4.HI/c1-6-16-10(17-8-7-12(13,14)15)18-9-11(2,3)19(4)5;/h6-9H2,1-5H3,(H2,16,17,18);1H
InChIKeyNALMTPMTISWLAI-UHFFFAOYSA-N
MW410.27 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471282) has the molecular formula C12H26F3IN4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471282
Molecular FormulaC12H26F3IN4
Molecular Weight410.27 g/mol
Exact Mass410.12
IUPAC Name2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C12H25F3N4.HI/c1-6-16-10(17-8-7-12(13,14)15)18-9-11(2,3)19(4)5;/h6-9H2,1-5H3,(H2,16,17,18);1H
InChIKeyNALMTPMTISWLAI-UHFFFAOYSA-N
XLogP2.45
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471282) is 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is NALMTPMTISWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4.HI/c1-6-16-10(17-8-7-12(13,14)15)18-9-11(2,3)19(4)5;/h6-9H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 410.27 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).