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

C8H16F3N3O — CID 110914980

IUPAC1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NC)NCCCOCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-12-7(13-2)14-4-3-5-15-6-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14)
InChIKeyUXUDUBAEDOIVHS-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.75
Rot. Bonds5

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

1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110914980) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110914980
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NC)NCCCOCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-12-7(13-2)14-4-3-5-15-6-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14)
InChIKeyUXUDUBAEDOIVHS-UHFFFAOYSA-N
XLogP0.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110914980) is 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NC)NCCCOCC(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is UXUDUBAEDOIVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-12-7(13-2)14-4-3-5-15-6-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14).
What are the key properties of 1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 227.23 g/mol, XLogP of 0.75, 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 is sourced from PubChem (CID 110914980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).