2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide

C9H20F3IN4 — CID 111803167

IUPAC2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCN(C)CC(F)(F)F.I
InChIInChI=1S/C9H19F3N4.HI/c1-7(2)15-8(13)14-4-5-16(3)6-9(10,11)12;/h7H,4-6H2,1-3H3,(H3,13,14,15);1H
InChIKeyXNCFGHZIBZSRRR-UHFFFAOYSA-N
MW368.19 g/mol
LogP1.41
Rot. Bonds5

About 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide

2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111803167) has the molecular formula C9H20F3IN4 and a molecular weight of 368.19 g/mol. Its IUPAC name is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111803167
Molecular FormulaC9H20F3IN4
Molecular Weight368.19 g/mol
Exact Mass368.07
IUPAC Name2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCN(C)CC(F)(F)F.I
InChIInChI=1S/C9H19F3N4.HI/c1-7(2)15-8(13)14-4-5-16(3)6-9(10,11)12;/h7H,4-6H2,1-3H3,(H3,13,14,15);1H
InChIKeyXNCFGHZIBZSRRR-UHFFFAOYSA-N
XLogP1.41
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.41
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-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide (CID 111803167) is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/CCN(C)CC(F)(F)F.I.
What is the InChIKey of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is XNCFGHZIBZSRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4.HI/c1-7(2)15-8(13)14-4-5-16(3)6-9(10,11)12;/h7H,4-6H2,1-3H3,(H3,13,14,15);1H.
What are the key properties of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide?
2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 368.19 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111803167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).