3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide

C12H19FIN3 — CID 111231264

IUPAC3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/Cc1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C12H18FN3.HI/c1-4-14-12(16(2)3)15-9-10-5-7-11(13)8-6-10;/h5-8H,4,9H2,1-3H3,(H,14,15);1H
InChIKeyXRAVFYQFOLIKSZ-UHFFFAOYSA-N
MW351.21 g/mol
LogP2.47
Rot. Bonds3

About 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide

3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111231264) has the molecular formula C12H19FIN3 and a molecular weight of 351.21 g/mol. Its IUPAC name is 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111231264
Molecular FormulaC12H19FIN3
Molecular Weight351.21 g/mol
Exact Mass351.06
IUPAC Name3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/Cc1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C12H18FN3.HI/c1-4-14-12(16(2)3)15-9-10-5-7-11(13)8-6-10;/h5-8H,4,9H2,1-3H3,(H,14,15);1H
InChIKeyXRAVFYQFOLIKSZ-UHFFFAOYSA-N
XLogP2.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1,1-dimethylguanidine
CID 111854366
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856596
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872419
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519
2-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232284
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001670
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111215798

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111231264) is 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide is CCN/C(=N/Cc1ccc(F)cc1)N(C)C.I.
What is the InChIKey of 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is XRAVFYQFOLIKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3.HI/c1-4-14-12(16(2)3)15-9-10-5-7-11(13)8-6-10;/h5-8H,4,9H2,1-3H3,(H,14,15);1H.
What are the key properties of 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 351.21 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111231264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).