1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea

C9H11ClFN3O — CID 12789936

IUPAC1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea
SMILESCN(C)C(=O)N(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFN3O/c1-13(2)9(15)14(12)6-3-4-8(11)7(10)5-6/h3-5H,12H2,1-2H3
InChIKeyAGHBSRJFTZZECI-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.84
Rot. Bonds1

About 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea

1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea (PubChem CID 12789936) has the molecular formula C9H11ClFN3O and a molecular weight of 231.66 g/mol. Its IUPAC name is 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea.

Molecular Properties

Compound Name1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea
PubChem CID12789936
Molecular FormulaC9H11ClFN3O
Molecular Weight231.66 g/mol
Exact Mass231.06
IUPAC Name1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea
SMILESCN(C)C(=O)N(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H11ClFN3O/c1-13(2)9(15)14(12)6-3-4-8(11)7(10)5-6/h3-5H,12H2,1-2H3
InChIKeyAGHBSRJFTZZECI-UHFFFAOYSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.84
H-Bond Donors ≤ 51
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-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea?
The IUPAC name of 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea (CID 12789936) is 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea.
What is the SMILES notation for 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea?
The canonical SMILES for 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea is CN(C)C(=O)N(N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea?
The InChIKey is AGHBSRJFTZZECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O/c1-13(2)9(15)14(12)6-3-4-8(11)7(10)5-6/h3-5H,12H2,1-2H3.
What are the key properties of 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea?
1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea has a molecular weight of 231.66 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(3-chloro-4-fluorophenyl)-3,3-dimethylurea is sourced from PubChem (CID 12789936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).