1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone

C12H8ClFN2O — CID 24901971

IUPAC1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccnc(Cl)n2)cc1F
InChIInChI=1S/C12H8ClFN2O/c1-7(17)9-3-2-8(6-10(9)14)11-4-5-15-12(13)16-11/h2-6H,1H3
InChIKeyQATZPZRIFYNNMB-UHFFFAOYSA-N
MW250.66 g/mol
LogP3.14
Rot. Bonds2

About 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone

1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone (PubChem CID 24901971) has the molecular formula C12H8ClFN2O and a molecular weight of 250.66 g/mol. Its IUPAC name is 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone
PubChem CID24901971
Molecular FormulaC12H8ClFN2O
Molecular Weight250.66 g/mol
Exact Mass250.03
IUPAC Name1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccnc(Cl)n2)cc1F
InChIInChI=1S/C12H8ClFN2O/c1-7(17)9-3-2-8(6-10(9)14)11-4-5-15-12(13)16-11/h2-6H,1H3
InChIKeyQATZPZRIFYNNMB-UHFFFAOYSA-N
XLogP3.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloropyrimidin-4-yl)phenyl]ethanone
CID 24901838
1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone
CID 116901514
5-(2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 24901883
1-(4-chloro-2-fluorophenyl)ethanone;ethane
CID 142194505
2-chloro-4-naphthalen-2-ylpyrimidine;ethane
CID 90837684
4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
CID 174529253
N-(2-chloropyrimidin-4-yl)-2,4-difluorobenzamide
CID 116798586
5-(2-chloropyrimidin-4-yl)-2-methoxyphenol
CID 91620392
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574
1-[6-(4-chlorophenyl)-2-methyl-3-pyridinyl]ethanone
CID 11043024
2-chloro-4-(3-methylphenyl)pyrimidine
CID 24901884
5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid
CID 89199350

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone (CID 24901971) is 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone is CC(=O)c1ccc(-c2ccnc(Cl)n2)cc1F.
What is the InChIKey of 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone?
The InChIKey is QATZPZRIFYNNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O/c1-7(17)9-3-2-8(6-10(9)14)11-4-5-15-12(13)16-11/h2-6H,1H3.
What are the key properties of 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone?
1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone has a molecular weight of 250.66 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone is sourced from PubChem (CID 24901971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).