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

C12H25F3IN3O — CID 110964776

IUPAC1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC(C)(C)C.I
InChIInChI=1S/C12H24F3N3O.HI/c1-5-16-10(18-11(2,3)4)17-7-6-8-19-9-12(13,14)15;/h5-9H2,1-4H3,(H2,16,17,18);1H
InChIKeyZQTJHQVHKDTBPI-UHFFFAOYSA-N
MW411.25 g/mol
LogP2.93
Rot. Bonds6

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

1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 110964776) has the molecular formula C12H25F3IN3O and a molecular weight of 411.25 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID110964776
Molecular FormulaC12H25F3IN3O
Molecular Weight411.25 g/mol
Exact Mass411.10
IUPAC Name1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC(C)(C)C.I
InChIInChI=1S/C12H24F3N3O.HI/c1-5-16-10(18-11(2,3)4)17-7-6-8-19-9-12(13,14)15;/h5-9H2,1-4H3,(H2,16,17,18);1H
InChIKeyZQTJHQVHKDTBPI-UHFFFAOYSA-N
XLogP2.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.93
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965863
1-(2-ethoxyethyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111894382
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111160875
1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111226656
1-ethyl-3-(3-methylbutyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110977407
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111235880
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111531652
1-tert-butyl-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110965781
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111395696
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110998074

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 110964776) is 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZQTJHQVHKDTBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O.HI/c1-5-16-10(18-11(2,3)4)17-7-6-8-19-9-12(13,14)15;/h5-9H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 411.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110964776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).