1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one

C12H14ClFO2 — CID 103023430

IUPAC1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO2/c1-12(2,16-3)7-11(15)9-5-4-8(13)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyBKWKCFKOMKZZSB-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.48
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one

1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one (PubChem CID 103023430) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
PubChem CID103023430
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H14ClFO2/c1-12(2,16-3)7-11(15)9-5-4-8(13)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyBKWKCFKOMKZZSB-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
CID 142411011
1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one
CID 103023187
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
2-chloro-1-(4-chloro-2-fluorophenyl)ethanone
CID 45081012
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024686
1-(2-fluoro-4-methoxyphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024596
1-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)ethanone
CID 61055289
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 114859577
1-(4-chloro-2-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 63410206

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one (CID 103023430) is 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one is COC(C)(C)CC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one?
The InChIKey is BKWKCFKOMKZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-12(2,16-3)7-11(15)9-5-4-8(13)6-10(9)14/h4-6H,7H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one?
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one has a molecular weight of 244.69 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103023430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).