1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine

C8H17F2N3O — CID 103734424

IUPAC1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCC(O)C(F)F
InChIInChI=1S/C8H17F2N3O/c1-5(2)3-12-8(11)13-4-6(14)7(9)10/h5-7,14H,3-4H2,1-2H3,(H3,11,12,13)
InChIKeyWGPCFHNVENCFGC-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.17
Rot. Bonds5

About 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine

1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine (PubChem CID 103734424) has the molecular formula C8H17F2N3O and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine
PubChem CID103734424
Molecular FormulaC8H17F2N3O
Molecular Weight209.24 g/mol
Exact Mass209.13
IUPAC Name1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCC(O)C(F)F
InChIInChI=1S/C8H17F2N3O/c1-5(2)3-12-8(11)13-4-6(14)7(9)10/h5-7,14H,3-4H2,1-2H3,(H3,11,12,13)
InChIKeyWGPCFHNVENCFGC-UHFFFAOYSA-N
XLogP0.17
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.17
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 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine (CID 103734424) is 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCC(O)C(F)F.
What is the InChIKey of 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine?
The InChIKey is WGPCFHNVENCFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3O/c1-5(2)3-12-8(11)13-4-6(14)7(9)10/h5-7,14H,3-4H2,1-2H3,(H3,11,12,13).
What are the key properties of 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine?
1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine has a molecular weight of 209.24 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 103734424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).