1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one

C15H11BrCl2FNO2 — CID 86679061

IUPAC1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one
SMILESCOc1ccc(F)c(Cl)c1C(C)C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C15H11BrCl2FNO2/c1-7(12-11(22-2)4-3-10(19)13(12)17)14(21)9-5-8(16)6-20-15(9)18/h3-7H,1-2H3
InChIKeyHQDVLFSPYOQVTP-UHFFFAOYSA-N
MW407.07 g/mol
LogP5.28
Rot. Bonds4

About 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one

1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one (PubChem CID 86679061) has the molecular formula C15H11BrCl2FNO2 and a molecular weight of 407.07 g/mol. Its IUPAC name is 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one
PubChem CID86679061
Molecular FormulaC15H11BrCl2FNO2
Molecular Weight407.07 g/mol
Exact Mass404.93
IUPAC Name1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one
SMILESCOc1ccc(F)c(Cl)c1C(C)C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C15H11BrCl2FNO2/c1-7(12-11(22-2)4-3-10(19)13(12)17)14(21)9-5-8(16)6-20-15(9)18/h3-7H,1-2H3
InChIKeyHQDVLFSPYOQVTP-UHFFFAOYSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.07
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one (CID 86679061) is 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one is COc1ccc(F)c(Cl)c1C(C)C(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one?
The InChIKey is HQDVLFSPYOQVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2FNO2/c1-7(12-11(22-2)4-3-10(19)13(12)17)14(21)9-5-8(16)6-20-15(9)18/h3-7H,1-2H3.
What are the key properties of 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one?
1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one has a molecular weight of 407.07 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chloro-3-pyridinyl)-2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-one is sourced from PubChem (CID 86679061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).