1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone

C13H8BrF2NO — CID 106941653

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H8BrF2NO/c14-9-4-5-10(15)12(13(9)16)11(18)7-8-3-1-2-6-17-8/h1-6H,7H2
InChIKeyVENFPAQJAMOOFF-UHFFFAOYSA-N
MW312.11 g/mol
LogP3.55
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone

1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone (PubChem CID 106941653) has the molecular formula C13H8BrF2NO and a molecular weight of 312.11 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone
PubChem CID106941653
Molecular FormulaC13H8BrF2NO
Molecular Weight312.11 g/mol
Exact Mass310.98
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H8BrF2NO/c14-9-4-5-10(15)12(13(9)16)11(18)7-8-3-1-2-6-17-8/h1-6H,7H2
InChIKeyVENFPAQJAMOOFF-UHFFFAOYSA-N
XLogP3.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 106941686
2-pyridin-2-yl-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 65152808
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
1-phenyl-2-pyridin-2-ylethanone;hydrochloride
CID 22758250
2-bromo-6-fluoro-N-(2-pyridin-2-ylethyl)benzamide
CID 115678292
[2-(2-aminoethyl)phenyl]-(3-bromo-2,6-difluorophenyl)methanone
CID 106944059
2-bromo-6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 115678696
1-(3-bromo-2,6-difluorophenyl)-4-pyridin-2-ylbutan-2-ol
CID 106274491
CID 131857449
CID 131857449
2-fluoro-6-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 43442825
1-(3-amino-2-pyridinyl)-2-pyridin-2-ylethanone
CID 116613912
1-(2-iodophenyl)-2-pyridin-2-ylethanone
CID 43118474

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone (CID 106941653) is 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone?
The InChIKey is VENFPAQJAMOOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO/c14-9-4-5-10(15)12(13(9)16)11(18)7-8-3-1-2-6-17-8/h1-6H,7H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone?
1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone has a molecular weight of 312.11 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone is sourced from PubChem (CID 106941653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).