1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone

C7H3BrF3NO — CID 70700344

IUPAC1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cncc(Br)c1)C(F)(F)F
InChIInChI=1S/C7H3BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3H
InChIKeyDALOWJQZHSEOII-UHFFFAOYSA-N
MW254.00 g/mol
LogP2.59
Rot. Bonds1

About 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone

1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone (PubChem CID 70700344) has the molecular formula C7H3BrF3NO and a molecular weight of 254.00 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
PubChem CID70700344
Molecular FormulaC7H3BrF3NO
Molecular Weight254.00 g/mol
Exact Mass252.94
IUPAC Name1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cncc(Br)c1)C(F)(F)F
InChIInChI=1S/C7H3BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3H
InChIKeyDALOWJQZHSEOII-UHFFFAOYSA-N
XLogP2.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.00
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone (CID 70700344) is 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone is O=C(c1cncc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?
The InChIKey is DALOWJQZHSEOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3H.
What are the key properties of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone?
1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone has a molecular weight of 254.00 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 70700344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).