2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone

C16H14Br2O — CID 3008754

IUPAC2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone
SMILESO=C(c1ccc(CCc2ccccc2)cc1)C(Br)Br
InChIInChI=1S/C16H14Br2O/c17-16(18)15(19)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,16H,6-7H2
InChIKeyANMMPNYQAYHGLH-UHFFFAOYSA-N
MW382.10 g/mol
LogP4.77
Rot. Bonds5

About 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone

2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone (PubChem CID 3008754) has the molecular formula C16H14Br2O and a molecular weight of 382.10 g/mol. Its IUPAC name is 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone
PubChem CID3008754
Molecular FormulaC16H14Br2O
Molecular Weight382.10 g/mol
Exact Mass379.94
IUPAC Name2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone
SMILESO=C(c1ccc(CCc2ccccc2)cc1)C(Br)Br
InChIInChI=1S/C16H14Br2O/c17-16(18)15(19)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,16H,6-7H2
InChIKeyANMMPNYQAYHGLH-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.10
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone?
The IUPAC name of 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone (CID 3008754) is 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone.
What is the SMILES notation for 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone?
The canonical SMILES for 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone is O=C(c1ccc(CCc2ccccc2)cc1)C(Br)Br.
What is the InChIKey of 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone?
The InChIKey is ANMMPNYQAYHGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O/c17-16(18)15(19)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,16H,6-7H2.
What are the key properties of 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone?
2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone has a molecular weight of 382.10 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone is sourced from PubChem (CID 3008754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).