2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone

C13H10F2N2O — CID 82920507

IUPAC2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone
SMILESCc1nccc(C(=O)Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H10F2N2O/c1-8-16-5-4-12(17-8)13(18)7-9-2-3-10(14)11(15)6-9/h2-6H,7H2,1H3
InChIKeyMRFKDBBHPUIGDU-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.49
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone

2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone (PubChem CID 82920507) has the molecular formula C13H10F2N2O and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone
PubChem CID82920507
Molecular FormulaC13H10F2N2O
Molecular Weight248.23 g/mol
Exact Mass248.08
IUPAC Name2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone
SMILESCc1nccc(C(=O)Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H10F2N2O/c1-8-16-5-4-12(17-8)13(18)7-9-2-3-10(14)11(15)6-9/h2-6H,7H2,1H3
InChIKeyMRFKDBBHPUIGDU-UHFFFAOYSA-N
XLogP2.49
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone
CID 82920396
2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
CID 130867076
1-(2-methylpyrimidin-4-yl)butan-1-one
CID 23333315
2-(1-methylimidazol-2-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529672
1-(3,4-difluorophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 54893579
2-(3-bromo-4-fluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 63555057
2-(4-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840220
2-(3,4-difluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105124609
2-(5-bromo-2-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 104799331
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
2-(3-fluoro-4-methoxyphenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 63553614
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 113329351

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone (CID 82920507) is 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone is Cc1nccc(C(=O)Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone?
The InChIKey is MRFKDBBHPUIGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O/c1-8-16-5-4-12(17-8)13(18)7-9-2-3-10(14)11(15)6-9/h2-6H,7H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone?
2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone has a molecular weight of 248.23 g/mol, XLogP of 2.49, 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-(2-methylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 82920507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).