1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one

C15H9BrCl2F3NO2 — CID 86642185

IUPAC1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
SMILESO=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C15H9BrCl2F3NO2/c16-13-2-1-8(7-22-13)12(23)6-14(24,15(19,20)21)9-3-10(17)5-11(18)4-9/h1-5,7,24H,6H2
InChIKeySKDMSGHNOUADCD-UHFFFAOYSA-N
MW443.05 g/mol
LogP5.17
Rot. Bonds4

About 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one

1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one (PubChem CID 86642185) has the molecular formula C15H9BrCl2F3NO2 and a molecular weight of 443.05 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
PubChem CID86642185
Molecular FormulaC15H9BrCl2F3NO2
Molecular Weight443.05 g/mol
Exact Mass440.91
IUPAC Name1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
SMILESO=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)nc1
InChIInChI=1S/C15H9BrCl2F3NO2/c16-13-2-1-8(7-22-13)12(23)6-14(24,15(19,20)21)9-3-10(17)5-11(18)4-9/h1-5,7,24H,6H2
InChIKeySKDMSGHNOUADCD-UHFFFAOYSA-N
XLogP5.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.05
LogP ≤ 55.17
H-Bond Donors ≤ 51
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-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
The IUPAC name of 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one (CID 86642185) is 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one is O=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)nc1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
The InChIKey is SKDMSGHNOUADCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2F3NO2/c16-13-2-1-8(7-22-13)12(23)6-14(24,15(19,20)21)9-3-10(17)5-11(18)4-9/h1-5,7,24H,6H2.
What are the key properties of 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one has a molecular weight of 443.05 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one is sourced from PubChem (CID 86642185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).