2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone

C12H8F2N2O — CID 82920396

IUPAC2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccc(F)c(F)c1)c1ccncn1
InChIInChI=1S/C12H8F2N2O/c13-9-2-1-8(5-10(9)14)6-12(17)11-3-4-15-7-16-11/h1-5,7H,6H2
InChIKeyRWCSZAYXOOSILV-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.18
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone

2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone (PubChem CID 82920396) has the molecular formula C12H8F2N2O and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone
PubChem CID82920396
Molecular FormulaC12H8F2N2O
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccc(F)c(F)c1)c1ccncn1
InChIInChI=1S/C12H8F2N2O/c13-9-2-1-8(5-10(9)14)6-12(17)11-3-4-15-7-16-11/h1-5,7H,6H2
InChIKeyRWCSZAYXOOSILV-UHFFFAOYSA-N
XLogP2.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 82920507
2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone
CID 63989758
2-(4-fluoro-2-methylphenyl)-1-pyrimidin-4-ylethanone
CID 114347220
2-(3-bromo-4-fluorophenyl)-1-pyridin-2-ylethanone
CID 54971269
2-(3,4-difluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105124609
3-phenyl-1-pyrimidin-4-ylpropan-1-one
CID 63989966
2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone
CID 114971959
1-(3,4-diethylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 115481784
N-(6-chloropyrimidin-4-yl)-2-(3,4-difluorophenyl)acetamide
CID 114050076
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(3,4-difluorophenyl)ethanone
CID 116590732
2-(3,4-difluorophenyl)-1-(2,3,4,6-tetrachlorophenyl)ethanone
CID 105349322
1-(2-bromo-4-chlorophenyl)-2-(3,4-difluorophenyl)ethanone
CID 114024595

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone (CID 82920396) is 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone is O=C(Cc1ccc(F)c(F)c1)c1ccncn1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone?
The InChIKey is RWCSZAYXOOSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O/c13-9-2-1-8(5-10(9)14)6-12(17)11-3-4-15-7-16-11/h1-5,7H,6H2.
What are the key properties of 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone?
2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone has a molecular weight of 234.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone is sourced from PubChem (CID 82920396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).