1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone

C7H3BrF3NO — CID 171367762

IUPAC1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone
SMILESO=C(c1cc(Br)ncc1F)C(F)F
InChIInChI=1S/C7H3BrF3NO/c8-5-1-3(4(9)2-12-5)6(13)7(10)11/h1-2,7H
InChIKeyTZMHTPAVXSRCDH-UHFFFAOYSA-N
MW254.00 g/mol
LogP2.43
Rot. Bonds2

About 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone

1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone (PubChem CID 171367762) has the molecular formula C7H3BrF3NO and a molecular weight of 254.00 g/mol. Its IUPAC name is 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone
PubChem CID171367762
Molecular FormulaC7H3BrF3NO
Molecular Weight254.00 g/mol
Exact Mass252.94
IUPAC Name1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone
SMILESO=C(c1cc(Br)ncc1F)C(F)F
InChIInChI=1S/C7H3BrF3NO/c8-5-1-3(4(9)2-12-5)6(13)7(10)11/h1-2,7H
InChIKeyTZMHTPAVXSRCDH-UHFFFAOYSA-N
XLogP2.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.00
LogP ≤ 52.43
H-Bond Donors ≤ 50
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-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone?
The IUPAC name of 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone (CID 171367762) is 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone?
The canonical SMILES for 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone is O=C(c1cc(Br)ncc1F)C(F)F.
What is the InChIKey of 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone?
The InChIKey is TZMHTPAVXSRCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO/c8-5-1-3(4(9)2-12-5)6(13)7(10)11/h1-2,7H.
What are the key properties of 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone?
1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone has a molecular weight of 254.00 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone is sourced from PubChem (CID 171367762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).