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

C11H17FIN3 — CID 111306530

IUPAC1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
SMILESC/N=C(\NC)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C11H16FN3.HI/c1-13-11(14-2)15(3)8-9-4-6-10(12)7-5-9;/h4-7H,8H2,1-3H3,(H,13,14);1H
InChIKeyKDPXBBHRWJIWPD-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.08
Rot. Bonds2

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

1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide (PubChem CID 111306530) has the molecular formula C11H17FIN3 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
PubChem CID111306530
Molecular FormulaC11H17FIN3
Molecular Weight337.18 g/mol
Exact Mass337.05
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
SMILESC/N=C(\NC)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C11H16FN3.HI/c1-13-11(14-2)15(3)8-9-4-6-10(12)7-5-9;/h4-7H,8H2,1-3H3,(H,13,14);1H
InChIKeyKDPXBBHRWJIWPD-UHFFFAOYSA-N
XLogP2.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.08
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

1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
3-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111307176
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307553

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide (CID 111306530) is 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide is C/N=C(\NC)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide?
The InChIKey is KDPXBBHRWJIWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3.HI/c1-13-11(14-2)15(3)8-9-4-6-10(12)7-5-9;/h4-7H,8H2,1-3H3,(H,13,14);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide has a molecular weight of 337.18 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide is sourced from PubChem (CID 111306530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).