1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea

C12H9ClFN3O — CID 727816

IUPAC1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccnc1Cl
InChIInChI=1S/C12H9ClFN3O/c13-11-10(2-1-7-15-11)17-12(18)16-9-5-3-8(14)4-6-9/h1-7H,(H2,16,17,18)
InChIKeyFBTRVJNGOHVSTK-UHFFFAOYSA-N
MW265.68 g/mol
LogP3.52
Rot. Bonds2

About 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea

1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea (PubChem CID 727816) has the molecular formula C12H9ClFN3O and a molecular weight of 265.68 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea
PubChem CID727816
Molecular FormulaC12H9ClFN3O
Molecular Weight265.68 g/mol
Exact Mass265.04
IUPAC Name1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccnc1Cl
InChIInChI=1S/C12H9ClFN3O/c13-11-10(2-1-7-15-11)17-12(18)16-9-5-3-8(14)4-6-9/h1-7H,(H2,16,17,18)
InChIKeyFBTRVJNGOHVSTK-UHFFFAOYSA-N
XLogP3.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea (CID 727816) is 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea?
The InChIKey is FBTRVJNGOHVSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O/c13-11-10(2-1-7-15-11)17-12(18)16-9-5-3-8(14)4-6-9/h1-7H,(H2,16,17,18).
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea?
1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea has a molecular weight of 265.68 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 727816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).