1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea

C13H11BrFN3O — CID 29283371

IUPAC1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea
SMILESNc1cccc(NC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H11BrFN3O/c14-8-4-5-12(11(15)6-8)18-13(19)17-10-3-1-2-9(16)7-10/h1-7H,16H2,(H2,17,18,19)
InChIKeyNYMWSKNJCOHWLB-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.81
Rot. Bonds2

About 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea

1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea (PubChem CID 29283371) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea
PubChem CID29283371
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea
SMILESNc1cccc(NC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H11BrFN3O/c14-8-4-5-12(11(15)6-8)18-13(19)17-10-3-1-2-9(16)7-10/h1-7H,16H2,(H2,17,18,19)
InChIKeyNYMWSKNJCOHWLB-UHFFFAOYSA-N
XLogP3.81
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-fluorophenyl)-3-(3-bromophenyl)urea
CID 46859941
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
1-(3-bromophenyl)-3-(2-fluoro-4-methylphenyl)urea
CID 46859946
1-(4-bromo-2-fluorophenyl)-3-(4-chlorophenyl)urea
CID 897820
1-(3-aminophenyl)-3-(3,5-difluorophenyl)urea
CID 29042158
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
1-(3-aminophenyl)-3-(2-bromo-5-methylphenyl)urea
CID 82757431
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411
1-(2-amino-4-bromophenyl)-3-(3-cyanophenyl)urea
CID 43132937
1-(3-bromophenyl)-3-(2,5-difluorophenyl)urea
CID 3468982
1-(3-acetylphenyl)-3-(5-bromo-2-fluorophenyl)urea
CID 61345864
1-(5-amino-2-fluorophenyl)-3-(3-chlorophenyl)urea
CID 16777079

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea?
The IUPAC name of 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea (CID 29283371) is 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea?
The canonical SMILES for 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea is Nc1cccc(NC(=O)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea?
The InChIKey is NYMWSKNJCOHWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c14-8-4-5-12(11(15)6-8)18-13(19)17-10-3-1-2-9(16)7-10/h1-7H,16H2,(H2,17,18,19).
What are the key properties of 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea?
1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea has a molecular weight of 324.15 g/mol, XLogP of 3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea is sourced from PubChem (CID 29283371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).