1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one

C9H7BrF3NO — CID 104798738

IUPAC1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(Br)cn1)CC(F)(F)F
InChIInChI=1S/C9H7BrF3NO/c10-6-1-2-7(14-5-6)3-8(15)4-9(11,12)13/h1-2,5H,3-4H2
InChIKeyYBORRCSWJUPKBW-UHFFFAOYSA-N
MW282.06 g/mol
LogP2.91
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one

1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one (PubChem CID 104798738) has the molecular formula C9H7BrF3NO and a molecular weight of 282.06 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
PubChem CID104798738
Molecular FormulaC9H7BrF3NO
Molecular Weight282.06 g/mol
Exact Mass280.97
IUPAC Name1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
SMILESO=C(Cc1ccc(Br)cn1)CC(F)(F)F
InChIInChI=1S/C9H7BrF3NO/c10-6-1-2-7(14-5-6)3-8(15)4-9(11,12)13/h1-2,5H,3-4H2
InChIKeyYBORRCSWJUPKBW-UHFFFAOYSA-N
XLogP2.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 115800898
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075
1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
CID 104798952
1-(5-bromo-2-pyridinyl)-3-thiophen-3-ylpropan-2-one
CID 105128801
2-(5-bromo-2-pyridinyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 104798902
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
1-(5-bromo-2-pyridinyl)-5-methoxy-4-methylpentan-2-one
CID 105128793

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one (CID 104798738) is 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one is O=C(Cc1ccc(Br)cn1)CC(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one?
The InChIKey is YBORRCSWJUPKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO/c10-6-1-2-7(14-5-6)3-8(15)4-9(11,12)13/h1-2,5H,3-4H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one?
1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one has a molecular weight of 282.06 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 104798738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).