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

C8H17F2N3O — CID 104858999

IUPAC2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/CC(F)(F)CO
InChIInChI=1S/C8H17F2N3O/c1-6(2)3-12-7(11)13-4-8(9,10)5-14/h6,14H,3-5H2,1-2H3,(H3,11,12,13)
InChIKeyJLVZSTXFICVCTI-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.17
Rot. Bonds5

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

2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine (PubChem CID 104858999) has the molecular formula C8H17F2N3O and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
PubChem CID104858999
Molecular FormulaC8H17F2N3O
Molecular Weight209.24 g/mol
Exact Mass209.13
IUPAC Name2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/CC(F)(F)CO
InChIInChI=1S/C8H17F2N3O/c1-6(2)3-12-7(11)13-4-8(9,10)5-14/h6,14H,3-5H2,1-2H3,(H3,11,12,13)
InChIKeyJLVZSTXFICVCTI-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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Related Compounds

1-(3,3-Difluoro-2-hydroxypropyl)-2-(2-methylpropyl)guanidine
CID 103734424
1-(2,2-Difluoro-3-hydroxypropyl)-2-methylguanidine
CID 104858992
2-(2,2-Difluoro-3-hydroxypropyl)-1-ethylguanidine
CID 104858996
1-Tert-butyl-2-(2,2-difluoro-3-hydroxypropyl)guanidine
CID 104858997
2-(2,2-Difluoro-3-hydroxypropyl)-1-propylguanidine
CID 104858998
2-(2,2-Difluoro-3-hydroxypropyl)-1-propan-2-ylguanidine
CID 104859001
1-Ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472701
1-Ethyl-2-(3-hydroxy-2,2-dimethylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472758
1-Ethyl-2-(3-hydroxy-2,2-dimethylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109472759
1-Ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473765
1-Ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473768
1-Ethyl-2-[2-(hydroxymethyl)-2-methylbutyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473769

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine (CID 104858999) is 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/CC(F)(F)CO.
What is the InChIKey of 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine?
The InChIKey is JLVZSTXFICVCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3O/c1-6(2)3-12-7(11)13-4-8(9,10)5-14/h6,14H,3-5H2,1-2H3,(H3,11,12,13).
What are the key properties of 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine?
2-(2,2-difluoro-3-hydroxypropyl)-1-(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 2-(2,2-difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 104858999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).