3-bromo-4-(4-phenylphenyl)butan-2-one

C16H15BrO — CID 62393399

IUPAC3-bromo-4-(4-phenylphenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15BrO/c1-12(18)16(17)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3
InChIKeyKELUPHOOMTXWJJ-UHFFFAOYSA-N
MW303.20 g/mol
LogP4.25
Rot. Bonds4

About 3-bromo-4-(4-phenylphenyl)butan-2-one

3-bromo-4-(4-phenylphenyl)butan-2-one (PubChem CID 62393399) has the molecular formula C16H15BrO and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-bromo-4-(4-phenylphenyl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(4-phenylphenyl)butan-2-one
PubChem CID62393399
Molecular FormulaC16H15BrO
Molecular Weight303.20 g/mol
Exact Mass302.03
IUPAC Name3-bromo-4-(4-phenylphenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15BrO/c1-12(18)16(17)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3
InChIKeyKELUPHOOMTXWJJ-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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

(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
3-bromo-4-(4-fluorophenyl)butan-2-one
CID 62395510
1-(2-bromo-3-methylbutyl)-4-phenylbenzene
CID 82255011
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269
2-amino-3-(4-phenylphenyl)propanoic acid;(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 66615741
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-phenylphenyl)butan-2-one?
The IUPAC name of 3-bromo-4-(4-phenylphenyl)butan-2-one (CID 62393399) is 3-bromo-4-(4-phenylphenyl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(4-phenylphenyl)butan-2-one?
The canonical SMILES for 3-bromo-4-(4-phenylphenyl)butan-2-one is CC(=O)C(Br)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-bromo-4-(4-phenylphenyl)butan-2-one?
The InChIKey is KELUPHOOMTXWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO/c1-12(18)16(17)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3.
What are the key properties of 3-bromo-4-(4-phenylphenyl)butan-2-one?
3-bromo-4-(4-phenylphenyl)butan-2-one has a molecular weight of 303.20 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-phenylphenyl)butan-2-one is sourced from PubChem (CID 62393399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).