butan-2-one;2-chloro-1-fluoro-4-methylbenzene

C11H14ClFO — CID 144845866

IUPACbutan-2-one;2-chloro-1-fluoro-4-methylbenzene
SMILESCCC(C)=O.Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClF.C4H8O/c1-5-2-3-7(9)6(8)4-5;1-3-4(2)5/h2-4H,1H3;3H2,1-2H3
InChIKeyQXHAIYOWGZLHBM-UHFFFAOYSA-N
MW216.68 g/mol
LogP3.77
Rot. Bonds1

About butan-2-one;2-chloro-1-fluoro-4-methylbenzene

butan-2-one;2-chloro-1-fluoro-4-methylbenzene (PubChem CID 144845866) has the molecular formula C11H14ClFO and a molecular weight of 216.68 g/mol. Its IUPAC name is butan-2-one;2-chloro-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Namebutan-2-one;2-chloro-1-fluoro-4-methylbenzene
PubChem CID144845866
Molecular FormulaC11H14ClFO
Molecular Weight216.68 g/mol
Exact Mass216.07
IUPAC Namebutan-2-one;2-chloro-1-fluoro-4-methylbenzene
SMILESCCC(C)=O.Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClF.C4H8O/c1-5-2-3-7(9)6(8)4-5;1-3-4(2)5/h2-4H,1H3;3H2,1-2H3
InChIKeyQXHAIYOWGZLHBM-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.68
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-fluoro-4-methylbenzene;ethane
CID 142940012
2-chloro-1-fluoro-4-methylbenzene;1-fluoro-3-methylbenzene
CID 143200692
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
2-chloro-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 885992
2-(3-chloro-4-fluoroanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9099592
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
1-(5-chloro-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865288
1-chloro-2-fluoro-4-methylbenzene;propane
CID 154658085
N-(3-chloro-4-fluorophenyl)-2-fluoro-5-methylbenzamide
CID 62510400
1-(2-chloro-5-methylphenyl)propan-2-one
CID 58483794
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethylphenyl)propan-1-one
CID 24726352

Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-chloro-1-fluoro-4-methylbenzene?
The IUPAC name of butan-2-one;2-chloro-1-fluoro-4-methylbenzene (CID 144845866) is butan-2-one;2-chloro-1-fluoro-4-methylbenzene.
What is the SMILES notation for butan-2-one;2-chloro-1-fluoro-4-methylbenzene?
The canonical SMILES for butan-2-one;2-chloro-1-fluoro-4-methylbenzene is CCC(C)=O.Cc1ccc(F)c(Cl)c1.
What is the InChIKey of butan-2-one;2-chloro-1-fluoro-4-methylbenzene?
The InChIKey is QXHAIYOWGZLHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF.C4H8O/c1-5-2-3-7(9)6(8)4-5;1-3-4(2)5/h2-4H,1H3;3H2,1-2H3.
What are the key properties of butan-2-one;2-chloro-1-fluoro-4-methylbenzene?
butan-2-one;2-chloro-1-fluoro-4-methylbenzene has a molecular weight of 216.68 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-chloro-1-fluoro-4-methylbenzene is sourced from PubChem (CID 144845866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).