1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C10H21F3IN3O — CID 111057679

IUPAC1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/c1-9(2,3)16-8(14)15-5-4-6-17-7-10(11,12)13;/h4-7H2,1-3H3,(H3,14,15,16);1H
InChIKeyDVKGWYOKYIYWKQ-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.28
Rot. Bonds5

About 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111057679) has the molecular formula C10H21F3IN3O and a molecular weight of 383.20 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111057679
Molecular FormulaC10H21F3IN3O
Molecular Weight383.20 g/mol
Exact Mass383.07
IUPAC Name1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/c1-9(2,3)16-8(14)15-5-4-6-17-7-10(11,12)13;/h4-7H2,1-3H3,(H3,14,15,16);1H
InChIKeyDVKGWYOKYIYWKQ-UHFFFAOYSA-N
XLogP2.28
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111057679) is 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCCOCC(F)(F)F.I.
What is the InChIKey of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is DVKGWYOKYIYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O.HI/c1-9(2,3)16-8(14)15-5-4-6-17-7-10(11,12)13;/h4-7H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 383.20 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111057679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).