1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C8H16F3N3O — CID 111544595

IUPAC1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCOC)NCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-12-7(14-5-6-15-2)13-4-3-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14)
InChIKeyMECQKHFXJIHDHX-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.75
Rot. Bonds5

About 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111544595) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111544595
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCOC)NCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-12-7(14-5-6-15-2)13-4-3-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14)
InChIKeyMECQKHFXJIHDHX-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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Related Compounds

1-Cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
CID 153333266
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
1-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362590
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
1-[2-(2,2-Difluoroethoxy)ethyl]-2-methylguanidine
CID 103090728
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-[2-(2,2-Difluoroethoxy)ethyl]-1-ethylguanidine
CID 103090734
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111544595) is 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCOC)NCCC(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MECQKHFXJIHDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-12-7(14-5-6-15-2)13-4-3-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(2-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)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-methoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111544595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).