1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C16H18BrFIN3 — CID 111875714

IUPAC1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)NCc1cccc(F)c1.I
InChIInChI=1S/C16H17BrFN3.HI/c1-19-16(20-10-12-5-7-14(17)8-6-12)21-11-13-3-2-4-15(18)9-13;/h2-9H,10-11H2,1H3,(H2,19,20,21);1H
InChIKeySYMRCGMDBREBRR-UHFFFAOYSA-N
MW478.15 g/mol
LogP4.07
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111875714) has the molecular formula C16H18BrFIN3 and a molecular weight of 478.15 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111875714
Molecular FormulaC16H18BrFIN3
Molecular Weight478.15 g/mol
Exact Mass476.97
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)NCc1cccc(F)c1.I
InChIInChI=1S/C16H17BrFN3.HI/c1-19-16(20-10-12-5-7-14(17)8-6-12)21-11-13-3-2-4-15(18)9-13;/h2-9H,10-11H2,1H3,(H2,19,20,21);1H
InChIKeySYMRCGMDBREBRR-UHFFFAOYSA-N
XLogP4.07
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.15
LogP ≤ 54.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-bromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232658
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
1-[(5-bromothiophen-2-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875839
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111876332
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111863294
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111875714) is 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Br)cc1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SYMRCGMDBREBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3.HI/c1-19-16(20-10-12-5-7-14(17)8-6-12)21-11-13-3-2-4-15(18)9-13;/h2-9H,10-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.15 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111875714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).