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

C10H20F3N3O — CID 111057680

IUPAC1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-9(2,3)16-8(14)15-5-4-6-17-7-10(11,12)13/h4-7H2,1-3H3,(H3,14,15,16)
InChIKeyLGHNDOOIFQHGEH-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.66
Rot. Bonds5

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

1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057680) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057680
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC Name1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-9(2,3)16-8(14)15-5-4-6-17-7-10(11,12)13/h4-7H2,1-3H3,(H3,14,15,16)
InChIKeyLGHNDOOIFQHGEH-UHFFFAOYSA-N
XLogP1.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.66
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'}

Analyze 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine 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-Tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363235
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
1-Tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
CID 103090735
1-Tert-butyl-2-(2,2-difluoro-3-hydroxypropyl)guanidine
CID 104858997
1,2-Dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914980
1,3-Diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
1,3-Diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914982
1-Butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110943600
1-Butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110943602
1-Tert-butyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110964774
1-Tert-butyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110964775
1-Tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110964776

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057680) is 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CC(C)(C)N/C(N)=N/CCCOCC(F)(F)F.
What is the InChIKey of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is LGHNDOOIFQHGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-9(2,3)16-8(14)15-5-4-6-17-7-10(11,12)13/h4-7H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 255.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).