3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine

C8H18F2N4O — CID 104888979

IUPAC3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCC/N=C(/NN)N(C)CC(F)F
InChIInChI=1S/C8H18F2N4O/c1-14(6-7(9)10)8(13-11)12-4-3-5-15-2/h7H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyHYOBZGXTFREVNP-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.04
Rot. Bonds6

About 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine

3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine (PubChem CID 104888979) has the molecular formula C8H18F2N4O and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine
PubChem CID104888979
Molecular FormulaC8H18F2N4O
Molecular Weight224.25 g/mol
Exact Mass224.14
IUPAC Name3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCC/N=C(/NN)N(C)CC(F)F
InChIInChI=1S/C8H18F2N4O/c1-14(6-7(9)10)8(13-11)12-4-3-5-15-2/h7H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyHYOBZGXTFREVNP-UHFFFAOYSA-N
XLogP0.04
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine (CID 104888979) is 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine is COCCC/N=C(/NN)N(C)CC(F)F.
What is the InChIKey of 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine?
The InChIKey is HYOBZGXTFREVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F2N4O/c1-14(6-7(9)10)8(13-11)12-4-3-5-15-2/h7H,3-6,11H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine?
3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine has a molecular weight of 224.25 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,2-difluoroethyl)-2-(3-methoxypropyl)-1-methylguanidine is sourced from PubChem (CID 104888979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).