1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine

C8H17F2N3O — CID 103734430

IUPAC1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(O)C(F)F
InChIInChI=1S/C8H17F2N3O/c1-8(2,3)13-7(11)12-4-5(14)6(9)10/h5-6,14H,4H2,1-3H3,(H3,11,12,13)
InChIKeyPUFFBKXBEFXGJC-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.32
Rot. Bonds3

About 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine

1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine (PubChem CID 103734430) has the molecular formula C8H17F2N3O and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine
PubChem CID103734430
Molecular FormulaC8H17F2N3O
Molecular Weight209.24 g/mol
Exact Mass209.13
IUPAC Name1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(O)C(F)F
InChIInChI=1S/C8H17F2N3O/c1-8(2,3)13-7(11)12-4-5(14)6(9)10/h5-6,14H,4H2,1-3H3,(H3,11,12,13)
InChIKeyPUFFBKXBEFXGJC-UHFFFAOYSA-N
XLogP0.32
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.32
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'}

Analyze 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111757943
3-[[amino-(tert-butylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111072569
1-tert-butyl-2-(2-hydroxy-2-methylbutyl)guanidine
CID 63365218
1-tert-butyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
CID 111089051
1-tert-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030287
1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349
1-tert-butyl-2-(3-ethyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111042194
1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111070322
tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111812782
1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074122
1-tert-butyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070321
1-tert-butyl-2-(2,3-diphenylpropyl)guanidine
CID 111799912

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine (CID 103734430) is 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine is CC(C)(C)N/C(N)=N/CC(O)C(F)F.
What is the InChIKey of 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
The InChIKey is PUFFBKXBEFXGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3O/c1-8(2,3)13-7(11)12-4-5(14)6(9)10/h5-6,14H,4H2,1-3H3,(H3,11,12,13).
What are the key properties of 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine has a molecular weight of 209.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 103734430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).