1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea

C13H8BrClF3N3O — CID 2781470

IUPAC1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H8BrClF3N3O/c14-8-1-3-9(4-2-8)19-12(22)21-11-6-7(13(16,17)18)5-10(15)20-11/h1-6H,(H2,19,20,21,22)
InChIKeyDEYZFSHBFNKQJV-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.16
Rot. Bonds2

About 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea

1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 2781470) has the molecular formula C13H8BrClF3N3O and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID2781470
Molecular FormulaC13H8BrClF3N3O
Molecular Weight394.58 g/mol
Exact Mass392.95
IUPAC Name1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H8BrClF3N3O/c14-8-1-3-9(4-2-8)19-12(22)21-11-6-7(13(16,17)18)5-10(15)20-11/h1-6H,(H2,19,20,21,22)
InChIKeyDEYZFSHBFNKQJV-UHFFFAOYSA-N
XLogP5.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.16
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-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea (CID 2781470) is 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea is O=C(Nc1ccc(Br)cc1)Nc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is DEYZFSHBFNKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF3N3O/c14-8-1-3-9(4-2-8)19-12(22)21-11-6-7(13(16,17)18)5-10(15)20-11/h1-6H,(H2,19,20,21,22).
What are the key properties of 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea?
1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 394.58 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 2781470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).