1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine

C9H19F2N3O — CID 103090733

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCOCC(F)F
InChIInChI=1S/C9H19F2N3O/c1-7(2)5-14-9(12)13-3-4-15-6-8(10)11/h7-8H,3-6H2,1-2H3,(H3,12,13,14)
InChIKeyNBPGWLWIAGRSHU-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.83
Rot. Bonds7

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

1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 103090733) has the molecular formula C9H19F2N3O and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
PubChem CID103090733
Molecular FormulaC9H19F2N3O
Molecular Weight223.27 g/mol
Exact Mass223.15
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCOCC(F)F
InChIInChI=1S/C9H19F2N3O/c1-7(2)5-14-9(12)13-3-4-15-6-8(10)11/h7-8H,3-6H2,1-2H3,(H3,12,13,14)
InChIKeyNBPGWLWIAGRSHU-UHFFFAOYSA-N
XLogP0.83
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.83
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-(2-Methoxyethyl)-2-(3-methylbutyl)guanidine
CID 155516360
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-Tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363235
1-[2-(2,2-Difluoroethoxy)ethyl]-2-methylguanidine
CID 103090728
2-[2-(2,2-Difluoroethoxy)ethyl]-1-ethylguanidine
CID 103090734
1-Tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
CID 103090735
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-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine (CID 103090733) is 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCCOCC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is NBPGWLWIAGRSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2N3O/c1-7(2)5-14-9(12)13-3-4-15-6-8(10)11/h7-8H,3-6H2,1-2H3,(H3,12,13,14).
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine?
1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 223.27 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 103090733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).