methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate

C12H12ClFO3 — CID 114859577

IUPACmethyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFO3/c1-7(12(16)17-2)5-11(15)9-4-3-8(13)6-10(9)14/h3-4,6-7H,5H2,1-2H3
InChIKeyWMUMTOUCAFHZFP-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.86
Rot. Bonds4

About methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate

methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate (PubChem CID 114859577) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
PubChem CID114859577
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Namemethyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
SMILESCOC(=O)C(C)CC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFO3/c1-7(12(16)17-2)5-11(15)9-4-3-8(13)6-10(9)14/h3-4,6-7H,5H2,1-2H3
InChIKeyWMUMTOUCAFHZFP-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
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methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate
CID 114859601
2-chloro-1-(4-chloro-2-fluorophenyl)ethanone
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1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
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diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
CID 142411011
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738
N-[(2S)-1-aminopropan-2-yl]-4-chloro-2-fluorobenzamide;hydrochloride
CID 120508532
1-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)ethanone
CID 61055289
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate (CID 114859577) is methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate is COC(=O)C(C)CC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate?
The InChIKey is WMUMTOUCAFHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-7(12(16)17-2)5-11(15)9-4-3-8(13)6-10(9)14/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate?
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate has a molecular weight of 258.68 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 114859577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).