(2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one

C12H14BrFO — CID 125485533

IUPAC(2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one
SMILESCC[C@](F)(Br)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C12H14BrFO/c1-4-12(13,14)11(15)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3/t12-/m1/s1
InChIKeyWKIYPQUIBWLCTL-GFCCVEGCSA-N
MW273.14 g/mol
LogP3.96
Rot. Bonds3

About (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one

(2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one (PubChem CID 125485533) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one
PubChem CID125485533
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name(2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one
SMILESCC[C@](F)(Br)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C12H14BrFO/c1-4-12(13,14)11(15)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3/t12-/m1/s1
InChIKeyWKIYPQUIBWLCTL-GFCCVEGCSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
CID 2758667
2-amino-1-(3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 116592559
3-amino-1-(3,5-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 116573501
bis(3,5-dimethylphenyl)methanone
CID 15640171
1-(3,5-difluorophenyl)-2,2-difluorobutan-1-one
CID 164660566
3-bromo-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 104851794
3-methyl-5-(trifluoromethyl)benzamide
CID 2775571
[1-(3-fluoro-5-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146006925
bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
CID 139698527
N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethylbenzamide
CID 113462790
N-(1-hydroxy-2-methylbutan-2-yl)-3,5-dimethylbenzamide
CID 64558339
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one?
The IUPAC name of (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one (CID 125485533) is (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one.
What is the SMILES notation for (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one?
The canonical SMILES for (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one is CC[C@](F)(Br)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one?
The InChIKey is WKIYPQUIBWLCTL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-4-12(13,14)11(15)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one?
(2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one has a molecular weight of 273.14 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one is sourced from PubChem (CID 125485533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).