3,3-dibromo-4-phenylbutan-2-one

C10H10Br2O — CID 20690158

IUPAC3,3-dibromo-4-phenylbutan-2-one
SMILESCC(=O)C(Br)(Br)Cc1ccccc1
InChIInChI=1S/C10H10Br2O/c1-8(13)10(11,12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMSCMJBSVUNKGKT-UHFFFAOYSA-N
MW306.00 g/mol
LogP3.30
Rot. Bonds3

About 3,3-dibromo-4-phenylbutan-2-one

3,3-dibromo-4-phenylbutan-2-one (PubChem CID 20690158) has the molecular formula C10H10Br2O and a molecular weight of 306.00 g/mol. Its IUPAC name is 3,3-dibromo-4-phenylbutan-2-one.

Molecular Properties

Compound Name3,3-dibromo-4-phenylbutan-2-one
PubChem CID20690158
Molecular FormulaC10H10Br2O
Molecular Weight306.00 g/mol
Exact Mass303.91
IUPAC Name3,3-dibromo-4-phenylbutan-2-one
SMILESCC(=O)C(Br)(Br)Cc1ccccc1
InChIInChI=1S/C10H10Br2O/c1-8(13)10(11,12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMSCMJBSVUNKGKT-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.00
LogP ≤ 53.30
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-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
3-acetyl-3-benzylheptane-2,4,6-trione
CID 174872595
dipotassium;2-benzyl-2-tert-butylpropanedioate
CID 139412006
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
3-anilino-3-methyl-4-phenylbutan-2-one
CID 131859757
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
2-benzyl-2-methylbutanoate
CID 53446573
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
benzyltin(3+) triacetate
CID 161126164

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-4-phenylbutan-2-one?
The IUPAC name of 3,3-dibromo-4-phenylbutan-2-one (CID 20690158) is 3,3-dibromo-4-phenylbutan-2-one.
What is the SMILES notation for 3,3-dibromo-4-phenylbutan-2-one?
The canonical SMILES for 3,3-dibromo-4-phenylbutan-2-one is CC(=O)C(Br)(Br)Cc1ccccc1.
What is the InChIKey of 3,3-dibromo-4-phenylbutan-2-one?
The InChIKey is MSCMJBSVUNKGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O/c1-8(13)10(11,12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 3,3-dibromo-4-phenylbutan-2-one?
3,3-dibromo-4-phenylbutan-2-one has a molecular weight of 306.00 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-4-phenylbutan-2-one is sourced from PubChem (CID 20690158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).