1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone

C15H10Br2F2O — CID 81472993

IUPAC1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone
SMILESCc1cc(Br)c(C(=O)Cc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C15H10Br2F2O/c1-8-4-12(17)10(7-11(8)16)15(20)6-9-2-3-13(18)14(19)5-9/h2-5,7H,6H2,1H3
InChIKeyXHYOVCBCHAHXMD-UHFFFAOYSA-N
MW404.05 g/mol
LogP5.22
Rot. Bonds3

About 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone

1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone (PubChem CID 81472993) has the molecular formula C15H10Br2F2O and a molecular weight of 404.05 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone
PubChem CID81472993
Molecular FormulaC15H10Br2F2O
Molecular Weight404.05 g/mol
Exact Mass401.91
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone
SMILESCc1cc(Br)c(C(=O)Cc2ccc(F)c(F)c2)cc1Br
InChIInChI=1S/C15H10Br2F2O/c1-8-4-12(17)10(7-11(8)16)15(20)6-9-2-3-13(18)14(19)5-9/h2-5,7H,6H2,1H3
InChIKeyXHYOVCBCHAHXMD-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.05
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone (CID 81472993) is 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone is Cc1cc(Br)c(C(=O)Cc2ccc(F)c(F)c2)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
The InChIKey is XHYOVCBCHAHXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2F2O/c1-8-4-12(17)10(7-11(8)16)15(20)6-9-2-3-13(18)14(19)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone?
1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone has a molecular weight of 404.05 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 81472993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).