1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine

C13H12BrFN4 — CID 116515463

IUPAC1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine
SMILESNN/C(=N\c1ccccc1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN4/c14-11-7-6-10(8-12(11)15)18-13(19-16)17-9-4-2-1-3-5-9/h1-8H,16H2,(H2,17,18,19)
InChIKeyGTZKLLVLQPKBEV-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.15
Rot. Bonds2

About 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine

1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine (PubChem CID 116515463) has the molecular formula C13H12BrFN4 and a molecular weight of 323.17 g/mol. Its IUPAC name is 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine.

Molecular Properties

Compound Name1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine
PubChem CID116515463
Molecular FormulaC13H12BrFN4
Molecular Weight323.17 g/mol
Exact Mass322.02
IUPAC Name1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine
SMILESNN/C(=N\c1ccccc1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN4/c14-11-7-6-10(8-12(11)15)18-13(19-16)17-9-4-2-1-3-5-9/h1-8H,16H2,(H2,17,18,19)
InChIKeyGTZKLLVLQPKBEV-UHFFFAOYSA-N
XLogP3.15
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-bromo-4-methoxyphenyl)-2-phenylguanidine
CID 116515380
1-amino-3-(3-ethylphenyl)-2-phenylguanidine
CID 116512544
1,3-diamino-2-phenylguanidine;hydroiodide
CID 12727461
N-(4-bromo-3-fluorophenyl)-2-fluorobenzamide
CID 65436517
1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine
CID 116512637
N-amino-2,4,6-trifluoro-N'-phenylbenzenecarboximidamide
CID 65100296
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
1-(4-bromo-3-fluorophenyl)-2-tert-butylguanidine
CID 65436239
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
N-amino-3-bromo-2-fluoro-N'-phenylbenzenecarboximidamide
CID 107957920
3-(4-bromo-3-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114898654

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine?
The IUPAC name of 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine (CID 116515463) is 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine.
What is the SMILES notation for 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine?
The canonical SMILES for 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine is NN/C(=N\c1ccccc1)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine?
The InChIKey is GTZKLLVLQPKBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4/c14-11-7-6-10(8-12(11)15)18-13(19-16)17-9-4-2-1-3-5-9/h1-8H,16H2,(H2,17,18,19).
What are the key properties of 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine?
1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine has a molecular weight of 323.17 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-bromo-3-fluorophenyl)-2-phenylguanidine is sourced from PubChem (CID 116515463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).