1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea

C9H8Cl2F3N3O — CID 134109501

IUPAC1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea
SMILESNN(CC(F)(F)F)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H8Cl2F3N3O/c10-5-1-2-6(11)7(3-5)16-8(18)17(15)4-9(12,13)14/h1-3H,4,15H2,(H,16,18)
InChIKeyNJNWVQHUVOGEPE-UHFFFAOYSA-N
MW302.08 g/mol
LogP3.26
Rot. Bonds2

About 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea

1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 134109501) has the molecular formula C9H8Cl2F3N3O and a molecular weight of 302.08 g/mol. Its IUPAC name is 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID134109501
Molecular FormulaC9H8Cl2F3N3O
Molecular Weight302.08 g/mol
Exact Mass301.00
IUPAC Name1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea
SMILESNN(CC(F)(F)F)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C9H8Cl2F3N3O/c10-5-1-2-6(11)7(3-5)16-8(18)17(15)4-9(12,13)14/h1-3H,4,15H2,(H,16,18)
InChIKeyNJNWVQHUVOGEPE-UHFFFAOYSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)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-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700262
3-(2,5-dichlorophenyl)-1-hydroxy-1-phenylurea
CID 138755485
1-(carbamoylamino)-3-(2,5-dichlorophenyl)urea
CID 75369271
N-(2,5-dichlorophenyl)-N',N'-diethyloxamide
CID 39370052
methyl 2-[(2,5-dichlorophenyl)carbamoyl-methylamino]acetate
CID 43624007
N-(2,5-dichlorophenyl)-2-methyl-2-(methylamino)propanamide
CID 62834105
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
1-butyl-3-(2,5-dichlorophenyl)-1-propylurea
CID 108886146
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 106441565
3-(2,5-dichlorophenyl)-1-ethyl-1-phenylurea
CID 108886137
1-(2,5-dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134093668
3-(2,5-dichlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54979402

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea (CID 134109501) is 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea is NN(CC(F)(F)F)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is NJNWVQHUVOGEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F3N3O/c10-5-1-2-6(11)7(3-5)16-8(18)17(15)4-9(12,13)14/h1-3H,4,15H2,(H,16,18).
What are the key properties of 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea?
1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 302.08 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,5-dichlorophenyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 134109501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).