1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone

C13H10ClFN2O — CID 116833116

IUPAC1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone
SMILESCc1cc(Cl)c(C(=O)Cc2ncccn2)cc1F
InChIInChI=1S/C13H10ClFN2O/c1-8-5-10(14)9(6-11(8)15)12(18)7-13-16-3-2-4-17-13/h2-6H,7H2,1H3
InChIKeyCOUBZBWKJJDDKT-UHFFFAOYSA-N
MW264.69 g/mol
LogP3.00
Rot. Bonds3

About 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone

1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone (PubChem CID 116833116) has the molecular formula C13H10ClFN2O and a molecular weight of 264.69 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone
PubChem CID116833116
Molecular FormulaC13H10ClFN2O
Molecular Weight264.69 g/mol
Exact Mass264.05
IUPAC Name1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone
SMILESCc1cc(Cl)c(C(=O)Cc2ncccn2)cc1F
InChIInChI=1S/C13H10ClFN2O/c1-8-5-10(14)9(6-11(8)15)12(18)7-13-16-3-2-4-17-13/h2-6H,7H2,1H3
InChIKeyCOUBZBWKJJDDKT-UHFFFAOYSA-N
XLogP3.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)-2-(2,6-difluorophenyl)ethanone
CID 81046039
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(2-fluorophenyl)ethanone
CID 81045028
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 81045569
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylethanone
CID 81045969
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920451
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
2-chloro-5-fluoro-N,4-dimethyl-N-(2-oxopropyl)benzamide
CID 117045039
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(4-methoxyphenyl)ethanone
CID 81045109
N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 117045005
2-chloro-5-fluoro-N-(3-hydroxypropyl)-N,4-dimethylbenzamide
CID 117045026
1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
CID 81044873

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone?
The IUPAC name of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone (CID 116833116) is 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone.
What is the SMILES notation for 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone?
The canonical SMILES for 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone is Cc1cc(Cl)c(C(=O)Cc2ncccn2)cc1F.
What is the InChIKey of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone?
The InChIKey is COUBZBWKJJDDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O/c1-8-5-10(14)9(6-11(8)15)12(18)7-13-16-3-2-4-17-13/h2-6H,7H2,1H3.
What are the key properties of 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone?
1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone has a molecular weight of 264.69 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone is sourced from PubChem (CID 116833116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).