1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone

C14H9BrCl2O — CID 107988714

IUPAC1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone
SMILESO=C(c1ccc(Cl)c(Br)c1)C(Cl)c1ccccc1
InChIInChI=1S/C14H9BrCl2O/c15-11-8-10(6-7-12(11)16)14(18)13(17)9-4-2-1-3-5-9/h1-8,13H
InChIKeyCMLQZTUDQJLADG-UHFFFAOYSA-N
MW344.04 g/mol
LogP5.27
Rot. Bonds3

About 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone

1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone (PubChem CID 107988714) has the molecular formula C14H9BrCl2O and a molecular weight of 344.04 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone
PubChem CID107988714
Molecular FormulaC14H9BrCl2O
Molecular Weight344.04 g/mol
Exact Mass341.92
IUPAC Name1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone
SMILESO=C(c1ccc(Cl)c(Br)c1)C(Cl)c1ccccc1
InChIInChI=1S/C14H9BrCl2O/c15-11-8-10(6-7-12(11)16)14(18)13(17)9-4-2-1-3-5-9/h1-8,13H
InChIKeyCMLQZTUDQJLADG-UHFFFAOYSA-N
XLogP5.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.04
LogP ≤ 55.27
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 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone (CID 107988714) is 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone is O=C(c1ccc(Cl)c(Br)c1)C(Cl)c1ccccc1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone?
The InChIKey is CMLQZTUDQJLADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2O/c15-11-8-10(6-7-12(11)16)14(18)13(17)9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone?
1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone has a molecular weight of 344.04 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone is sourced from PubChem (CID 107988714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).