3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea

C8H9ClFN3O — CID 115192535

IUPAC3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea
SMILESCN(C(=O)NN)c1cc(Cl)ccc1F
InChIInChI=1S/C8H9ClFN3O/c1-13(8(14)12-11)7-4-5(9)2-3-6(7)10/h2-4H,11H2,1H3,(H,12,14)
InChIKeyIHJUOPVMCYASCE-UHFFFAOYSA-N
MW217.63 g/mol
LogP1.50
Rot. Bonds1

About 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea

3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea (PubChem CID 115192535) has the molecular formula C8H9ClFN3O and a molecular weight of 217.63 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea
PubChem CID115192535
Molecular FormulaC8H9ClFN3O
Molecular Weight217.63 g/mol
Exact Mass217.04
IUPAC Name3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea
SMILESCN(C(=O)NN)c1cc(Cl)ccc1F
InChIInChI=1S/C8H9ClFN3O/c1-13(8(14)12-11)7-4-5(9)2-3-6(7)10/h2-4H,11H2,1H3,(H,12,14)
InChIKeyIHJUOPVMCYASCE-UHFFFAOYSA-N
XLogP1.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 51.50
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'}

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Related Compounds

2-amino-N-(5-chloro-2-fluorophenyl)-N-methylpropanamide
CID 115152312
4-amino-N-(5-chloro-2-fluorophenyl)-N-methylbutanamide
CID 115155218
4-amino-N-(5-chloro-2-fluorophenyl)-N-methylpentanamide
CID 115156651
1-(2-amino-5-chlorophenyl)-3-(2-fluorophenyl)-1-methylurea
CID 107465953
N-[(5-chloro-2-methylphenyl)-methylcarbamoyl]formamide
CID 167269517
1-(2-amino-5-chlorophenyl)-3-tert-butyl-1-methylurea
CID 107465986
1-(2-amino-5-chlorophenyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 107465978
2-(5-chloro-2-fluorophenyl)-2-methylpropanehydrazide
CID 116844040
1-(2-amino-5-chlorophenyl)-3-(3-chlorophenyl)-1-methylurea
CID 107465973
N-(2-amino-5-chlorophenyl)-N-methylacetamide
CID 107465702
3-(5-chloro-2-fluorophenyl)-1,1-dimethylurea
CID 112684763
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea?
The IUPAC name of 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea (CID 115192535) is 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea.
What is the SMILES notation for 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea?
The canonical SMILES for 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea is CN(C(=O)NN)c1cc(Cl)ccc1F.
What is the InChIKey of 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea?
The InChIKey is IHJUOPVMCYASCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O/c1-13(8(14)12-11)7-4-5(9)2-3-6(7)10/h2-4H,11H2,1H3,(H,12,14).
What are the key properties of 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea?
3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea has a molecular weight of 217.63 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 115192535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).