1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C11H24F3IN4 — CID 111835244

IUPAC1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C11H23F3N4.HI/c1-4-5-6-16-10(15-2)17-7-8-18(3)9-11(12,13)14;/h4-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyRKPRXRZHXYZMPK-UHFFFAOYSA-N
MW396.24 g/mol
LogP2.06
Rot. Bonds7

About 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111835244) has the molecular formula C11H24F3IN4 and a molecular weight of 396.24 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111835244
Molecular FormulaC11H24F3IN4
Molecular Weight396.24 g/mol
Exact Mass396.10
IUPAC Name1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C11H23F3N4.HI/c1-4-5-6-16-10(15-2)17-7-8-18(3)9-11(12,13)14;/h4-9H2,1-3H3,(H2,15,16,17);1H
InChIKeyRKPRXRZHXYZMPK-UHFFFAOYSA-N
XLogP2.06
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.06
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-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
1-butyl-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine
CID 111151966
1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
CID 111781324
1-(2-methoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110941607
1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111896963
1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835300
1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111833888
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111840108
2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111962650
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836156

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111835244) is 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCCN(C)CC(F)(F)F.I.
What is the InChIKey of 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is RKPRXRZHXYZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N4.HI/c1-4-5-6-16-10(15-2)17-7-8-18(3)9-11(12,13)14;/h4-9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 396.24 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111835244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).