1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

C8H16F3N3O — CID 63362587

IUPAC1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCC(C)N/C(N)=N/CCOCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-6(2)14-7(12)13-3-4-15-5-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14)
InChIKeyWVILKNWYNITHAT-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.88
Rot. Bonds5

About 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 63362587) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID63362587
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCC(C)N/C(N)=N/CCOCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-6(2)14-7(12)13-3-4-15-5-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14)
InChIKeyWVILKNWYNITHAT-UHFFFAOYSA-N
XLogP0.88
TPSA59.64 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 ≤ 50.88
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-Cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406046
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
1-Cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406048
1-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362590
1-Cyclohexyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363232
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-Tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363235
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate
CID 101380510
1-Cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
CID 103090725
1-[2-(2,2-Difluoroethoxy)ethyl]-2-methylguanidine
CID 103090728

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 63362587) is 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is CC(C)N/C(N)=N/CCOCC(F)(F)F.
What is the InChIKey of 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is WVILKNWYNITHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-6(2)14-7(12)13-3-4-15-5-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14).
What are the key properties of 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 227.23 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 63362587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).