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

C12H8BrClFN3O — CID 150803977

IUPAC1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H8BrClFN3O/c13-7-1-2-10(9(15)5-7)18-12(19)17-8-3-4-16-11(14)6-8/h1-6H,(H2,16,17,18,19)
InChIKeyKGLVEPHTCBQPPZ-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.28
Rot. Bonds2

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

1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea (PubChem CID 150803977) has the molecular formula C12H8BrClFN3O and a molecular weight of 344.57 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea
PubChem CID150803977
Molecular FormulaC12H8BrClFN3O
Molecular Weight344.57 g/mol
Exact Mass342.95
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H8BrClFN3O/c13-7-1-2-10(9(15)5-7)18-12(19)17-8-3-4-16-11(14)6-8/h1-6H,(H2,16,17,18,19)
InChIKeyKGLVEPHTCBQPPZ-UHFFFAOYSA-N
XLogP4.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.28
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-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea (CID 150803977) is 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea is O=C(Nc1ccnc(Cl)c1)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
The InChIKey is KGLVEPHTCBQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN3O/c13-7-1-2-10(9(15)5-7)18-12(19)17-8-3-4-16-11(14)6-8/h1-6H,(H2,16,17,18,19).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea has a molecular weight of 344.57 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(2-chloro-4-pyridinyl)urea is sourced from PubChem (CID 150803977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).