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

C8H17F3IN3O — CID 110914979

IUPAC1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCCCOCC(F)(F)F.I
InChIInChI=1S/C8H16F3N3O.HI/c1-12-7(13-2)14-4-3-5-15-6-8(9,10)11;/h3-6H2,1-2H3,(H2,12,13,14);1H
InChIKeyHBMQXKLXZWVFGC-UHFFFAOYSA-N
MW355.14 g/mol
LogP1.37
Rot. Bonds5

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

1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 110914979) has the molecular formula C8H17F3IN3O and a molecular weight of 355.14 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID110914979
Molecular FormulaC8H17F3IN3O
Molecular Weight355.14 g/mol
Exact Mass355.04
IUPAC Name1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCCCOCC(F)(F)F.I
InChIInChI=1S/C8H16F3N3O.HI/c1-12-7(13-2)14-4-3-5-15-6-8(9,10)11;/h3-6H2,1-2H3,(H2,12,13,14);1H
InChIKeyHBMQXKLXZWVFGC-UHFFFAOYSA-N
XLogP1.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 51.37
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 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 110914979) is 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NC)NCCCOCC(F)(F)F.I.
What is the InChIKey of 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HBMQXKLXZWVFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O.HI/c1-12-7(13-2)14-4-3-5-15-6-8(9,10)11;/h3-6H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 355.14 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110914979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).