1-amino-3-(4-bromo-3-fluorophenyl)urea

C7H7BrFN3O — CID 65436813

IUPAC1-amino-3-(4-bromo-3-fluorophenyl)urea
SMILESNNC(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C7H7BrFN3O/c8-5-2-1-4(3-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeyAIYPFIBUMOBZEM-UHFFFAOYSA-N
MW248.06 g/mol
LogP1.58
Rot. Bonds1

About 1-amino-3-(4-bromo-3-fluorophenyl)urea

1-amino-3-(4-bromo-3-fluorophenyl)urea (PubChem CID 65436813) has the molecular formula C7H7BrFN3O and a molecular weight of 248.06 g/mol. Its IUPAC name is 1-amino-3-(4-bromo-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-amino-3-(4-bromo-3-fluorophenyl)urea
PubChem CID65436813
Molecular FormulaC7H7BrFN3O
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Name1-amino-3-(4-bromo-3-fluorophenyl)urea
SMILESNNC(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C7H7BrFN3O/c8-5-2-1-4(3-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeyAIYPFIBUMOBZEM-UHFFFAOYSA-N
XLogP1.58
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromo-3-fluorophenyl)urea?
The IUPAC name of 1-amino-3-(4-bromo-3-fluorophenyl)urea (CID 65436813) is 1-amino-3-(4-bromo-3-fluorophenyl)urea.
What is the SMILES notation for 1-amino-3-(4-bromo-3-fluorophenyl)urea?
The canonical SMILES for 1-amino-3-(4-bromo-3-fluorophenyl)urea is NNC(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 1-amino-3-(4-bromo-3-fluorophenyl)urea?
The InChIKey is AIYPFIBUMOBZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFN3O/c8-5-2-1-4(3-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(4-bromo-3-fluorophenyl)urea?
1-amino-3-(4-bromo-3-fluorophenyl)urea has a molecular weight of 248.06 g/mol, XLogP of 1.58, 1 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)urea is sourced from PubChem (CID 65436813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).