(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one

C16H15BrO — CID 139043134

IUPAC(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one
SMILESC[C@@](CBr)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO/c1-16(12-17,14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11H,12H2,1H3/t16-/m0/s1
InChIKeyMFEDBZNRLDQDJP-INIZCTEOSA-N
MW303.20 g/mol
LogP4.22
Rot. Bonds4

About (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one

(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one (PubChem CID 139043134) has the molecular formula C16H15BrO and a molecular weight of 303.20 g/mol. Its IUPAC name is (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one
PubChem CID139043134
Molecular FormulaC16H15BrO
Molecular Weight303.20 g/mol
Exact Mass302.03
IUPAC Name(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one
SMILESC[C@@](CBr)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO/c1-16(12-17,14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11H,12H2,1H3/t16-/m0/s1
InChIKeyMFEDBZNRLDQDJP-INIZCTEOSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 54.22
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

3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
4-hydroxy-2-methyl-1,2-diphenylbutan-1-one
CID 172768651
3-bromo-N,2-dimethyl-2-phenylpropanamide
CID 154114907
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
4,4,4-trifluoro-2-methyl-2-phenylbutanoic acid
CID 146082222
2-chloro-1,2,2-triphenylethanone
CID 11301235
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094

Frequently Asked Questions

What is the IUPAC name of (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one?
The IUPAC name of (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one (CID 139043134) is (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one.
What is the SMILES notation for (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one?
The canonical SMILES for (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one is C[C@@](CBr)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one?
The InChIKey is MFEDBZNRLDQDJP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15BrO/c1-16(12-17,14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11H,12H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one?
(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one has a molecular weight of 303.20 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one is sourced from PubChem (CID 139043134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).