1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea

C8H9F2N3O2 — CID 146082091

IUPAC1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea
SMILESCOc1cc(NC(=O)NN)c(F)cc1F
InChIInChI=1S/C8H9F2N3O2/c1-15-7-3-6(12-8(14)13-11)4(9)2-5(7)10/h2-3H,11H2,1H3,(H2,12,13,14)
InChIKeyVTMMYZKHEJOBJA-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.97
Rot. Bonds2

About 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea

1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea (PubChem CID 146082091) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.18 g/mol. Its IUPAC name is 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea.

Molecular Properties

Compound Name1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea
PubChem CID146082091
Molecular FormulaC8H9F2N3O2
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea
SMILESCOc1cc(NC(=O)NN)c(F)cc1F
InChIInChI=1S/C8H9F2N3O2/c1-15-7-3-6(12-8(14)13-11)4(9)2-5(7)10/h2-3H,11H2,1H3,(H2,12,13,14)
InChIKeyVTMMYZKHEJOBJA-UHFFFAOYSA-N
XLogP0.97
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-(2,4-difluoro-5-methoxyphenyl)urea?
The IUPAC name of 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea (CID 146082091) is 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea.
What is the SMILES notation for 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea?
The canonical SMILES for 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea is COc1cc(NC(=O)NN)c(F)cc1F.
What is the InChIKey of 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea?
The InChIKey is VTMMYZKHEJOBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-15-7-3-6(12-8(14)13-11)4(9)2-5(7)10/h2-3H,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea?
1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea has a molecular weight of 217.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,4-difluoro-5-methoxyphenyl)urea is sourced from PubChem (CID 146082091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).