1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine

C9H19F2N3O — CID 103090735

IUPAC1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCOCC(F)F
InChIInChI=1S/C9H19F2N3O/c1-9(2,3)14-8(12)13-4-5-15-6-7(10)11/h7H,4-6H2,1-3H3,(H3,12,13,14)
InChIKeyBBFMJPZMQYQTSC-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.97
Rot. Bonds5

About 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine

1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine (PubChem CID 103090735) has the molecular formula C9H19F2N3O and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
PubChem CID103090735
Molecular FormulaC9H19F2N3O
Molecular Weight223.27 g/mol
Exact Mass223.15
IUPAC Name1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCOCC(F)F
InChIInChI=1S/C9H19F2N3O/c1-9(2,3)14-8(12)13-4-5-15-6-7(10)11/h7H,4-6H2,1-3H3,(H3,12,13,14)
InChIKeyBBFMJPZMQYQTSC-UHFFFAOYSA-N
XLogP0.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.97
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-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
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-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
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
1-Tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110964777
1-Tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057679
1-Tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057680

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine (CID 103090735) is 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine is CC(C)(C)N/C(N)=N/CCOCC(F)F.
What is the InChIKey of 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine?
The InChIKey is BBFMJPZMQYQTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2N3O/c1-9(2,3)14-8(12)13-4-5-15-6-7(10)11/h7H,4-6H2,1-3H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine?
1-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine has a molecular weight of 223.27 g/mol, XLogP of 0.97, 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-[2-(2,2-difluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 103090735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).