1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea

C8H7BrF3N3O — CID 64855880

IUPAC1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N3O/c9-6-2-1-4(14-7(16)15-13)3-5(6)8(10,11)12/h1-3H,13H2,(H2,14,15,16)
InChIKeyFPQCUFFRXWUIIS-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.46
Rot. Bonds1

About 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea

1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea (PubChem CID 64855880) has the molecular formula C8H7BrF3N3O and a molecular weight of 298.06 g/mol. Its IUPAC name is 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
PubChem CID64855880
Molecular FormulaC8H7BrF3N3O
Molecular Weight298.06 g/mol
Exact Mass296.97
IUPAC Name1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N3O/c9-6-2-1-4(14-7(16)15-13)3-5(6)8(10,11)12/h1-3H,13H2,(H2,14,15,16)
InChIKeyFPQCUFFRXWUIIS-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.46
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'}

Analyze 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]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

N-(4-Bromo-3-(trifluoromethyl)phenyl)acetamide
CID 697838
N-(4-bromo-3-methylphenyl)-N'-(2-fluorophenyl)urea
CID 2242078
N-[3-(trifluoromethyl)phenyl]-1-hydrazinecarboxamide
CID 2777698
1-(4-Bromo-3-(trifluoromethyl)phenyl)-3-(4-fluorophenyl)urea
CID 2810424
(3-Methyl-4-bromophenyl)urea
CID 54210
1-(4-Bromo-3-(trifluoromethyl)phenyl)-3-phenylurea
CID 2810422
1-Amino-3-(4-bromo-3-methylphenyl)thiourea
CID 2731278
1,1-Dimethyl-4-(3-trifluoromethylphenyl)semicarbazide
CID 3355311
N-(4-Bromo-3-methylphenyl)-N'-phenylurea
CID 3260095
1-(4-Bromophenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 3573456
N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide
CID 701209
N-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 45875090

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea (CID 64855880) is 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea is NNC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FPQCUFFRXWUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N3O/c9-6-2-1-4(14-7(16)15-13)3-5(6)8(10,11)12/h1-3H,13H2,(H2,14,15,16).
What are the key properties of 1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea?
1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]urea has a molecular weight of 298.06 g/mol, XLogP of 2.46, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 64855880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).