(2S)-2-bromo-3-chloro-1-phenylpropan-1-one

C9H8BrClO — CID 98590199

IUPAC(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)[C@H](Br)CCl
InChIInChI=1S/C9H8BrClO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1
InChIKeyQGXSOTXMVBXAIE-MRVPVSSYSA-N
MW247.52 g/mol
LogP2.87
Rot. Bonds3

About (2S)-2-bromo-3-chloro-1-phenylpropan-1-one

(2S)-2-bromo-3-chloro-1-phenylpropan-1-one (PubChem CID 98590199) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is (2S)-2-bromo-3-chloro-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
PubChem CID98590199
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
SMILESO=C(c1ccccc1)[C@H](Br)CCl
InChIInChI=1S/C9H8BrClO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1
InChIKeyQGXSOTXMVBXAIE-MRVPVSSYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 52.87
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

2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2-bromo-3-cyclopentyl-1-phenylpropan-1-one
CID 11808108
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
3-bromo-2,4-dioxo-4-phenylbutanoic acid
CID 142761729
2-bromo-3-chloro-2-(chloromethyl)-1-phenylpropan-1-one
CID 66791074
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide
CID 129383719
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3-chloro-1-phenylpropan-1-one?
The IUPAC name of (2S)-2-bromo-3-chloro-1-phenylpropan-1-one (CID 98590199) is (2S)-2-bromo-3-chloro-1-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-bromo-3-chloro-1-phenylpropan-1-one?
The canonical SMILES for (2S)-2-bromo-3-chloro-1-phenylpropan-1-one is O=C(c1ccccc1)[C@H](Br)CCl.
What is the InChIKey of (2S)-2-bromo-3-chloro-1-phenylpropan-1-one?
The InChIKey is QGXSOTXMVBXAIE-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1.
What are the key properties of (2S)-2-bromo-3-chloro-1-phenylpropan-1-one?
(2S)-2-bromo-3-chloro-1-phenylpropan-1-one has a molecular weight of 247.52 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3-chloro-1-phenylpropan-1-one is sourced from PubChem (CID 98590199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).