1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine

C11H15F2N3 — CID 167745064

IUPAC1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC(F)(F)c1ccccc1
InChIInChI=1S/C11H15F2N3/c1-14-10(15-2)16-8-11(12,13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,14,15,16)
InChIKeyKJRHHVCVLYEDTG-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.57
Rot. Bonds3

About 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine

1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine (PubChem CID 167745064) has the molecular formula C11H15F2N3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine
PubChem CID167745064
Molecular FormulaC11H15F2N3
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC(F)(F)c1ccccc1
InChIInChI=1S/C11H15F2N3/c1-14-10(15-2)16-8-11(12,13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,14,15,16)
InChIKeyKJRHHVCVLYEDTG-UHFFFAOYSA-N
XLogP1.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920080
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824
(2,2-difluoro-2-phenylethyl)hydrazine
CID 116788671
2-[(2,2-difluoro-2-phenylethyl)amino]-2-methylpropan-1-ol
CID 116788835
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-[2-(4-chlorophenyl)-2-ethylbutyl]-2,3-dimethylguanidine;hydroiodide
CID 110928094
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111948423

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine (CID 167745064) is 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine is C/N=C(\NC)NCC(F)(F)c1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine?
The InChIKey is KJRHHVCVLYEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3/c1-14-10(15-2)16-8-11(12,13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine?
1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine has a molecular weight of 227.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-2,3-dimethylguanidine is sourced from PubChem (CID 167745064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).