2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine

C6H13F2N3O — CID 103734427

IUPAC2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine
SMILESCCN/C(N)=N/CC(O)C(F)F
InChIInChI=1S/C6H13F2N3O/c1-2-10-6(9)11-3-4(12)5(7)8/h4-5,12H,2-3H2,1H3,(H3,9,10,11)
InChIKeyIWGLVRMDGIYLAU-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.46
Rot. Bonds4

About 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine

2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine (PubChem CID 103734427) has the molecular formula C6H13F2N3O and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine.

Molecular Properties

Compound Name2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine
PubChem CID103734427
Molecular FormulaC6H13F2N3O
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine
SMILESCCN/C(N)=N/CC(O)C(F)F
InChIInChI=1S/C6H13F2N3O/c1-2-10-6(9)11-3-4(12)5(7)8/h4-5,12H,2-3H2,1H3,(H3,9,10,11)
InChIKeyIWGLVRMDGIYLAU-UHFFFAOYSA-N
XLogP-0.46
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine?
The IUPAC name of 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine (CID 103734427) is 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine.
What is the SMILES notation for 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine?
The canonical SMILES for 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine is CCN/C(N)=N/CC(O)C(F)F.
What is the InChIKey of 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine?
The InChIKey is IWGLVRMDGIYLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2N3O/c1-2-10-6(9)11-3-4(12)5(7)8/h4-5,12H,2-3H2,1H3,(H3,9,10,11).
What are the key properties of 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine?
2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine has a molecular weight of 181.19 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-2-hydroxypropyl)-1-ethylguanidine is sourced from PubChem (CID 103734427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).