1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea

C12H7F4N3O — CID 71343392

IUPAC1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccccc1)Nc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H7F4N3O/c13-7-9(8(14)11(16)19-10(7)15)18-12(20)17-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19,20)
InChIKeyJOOBGAZSFPCAJB-UHFFFAOYSA-N
MW285.20 g/mol
LogP3.28
Rot. Bonds2

About 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea

1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea (PubChem CID 71343392) has the molecular formula C12H7F4N3O and a molecular weight of 285.20 g/mol. Its IUPAC name is 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea
PubChem CID71343392
Molecular FormulaC12H7F4N3O
Molecular Weight285.20 g/mol
Exact Mass285.05
IUPAC Name1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccccc1)Nc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H7F4N3O/c13-7-9(8(14)11(16)19-10(7)15)18-12(20)17-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19,20)
InChIKeyJOOBGAZSFPCAJB-UHFFFAOYSA-N
XLogP3.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 53.28
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-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea?
The IUPAC name of 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea (CID 71343392) is 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea.
What is the SMILES notation for 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea?
The canonical SMILES for 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea is O=C(Nc1ccccc1)Nc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea?
The InChIKey is JOOBGAZSFPCAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O/c13-7-9(8(14)11(16)19-10(7)15)18-12(20)17-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19,20).
What are the key properties of 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea?
1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea has a molecular weight of 285.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,3,5,6-tetrafluoro-4-pyridinyl)urea is sourced from PubChem (CID 71343392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).