1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone

C14H9BrClFO — CID 21406759

IUPAC1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(Br)cc2Cl)c(F)c1
InChIInChI=1S/C14H9BrClFO/c1-8(18)9-2-4-12(14(17)6-9)11-5-3-10(15)7-13(11)16/h2-7H,1H3
InChIKeyQOMRQIBFUFJKIC-UHFFFAOYSA-N
MW327.58 g/mol
LogP5.11
Rot. Bonds2

About 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone

1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone (PubChem CID 21406759) has the molecular formula C14H9BrClFO and a molecular weight of 327.58 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone
PubChem CID21406759
Molecular FormulaC14H9BrClFO
Molecular Weight327.58 g/mol
Exact Mass325.95
IUPAC Name1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(Br)cc2Cl)c(F)c1
InChIInChI=1S/C14H9BrClFO/c1-8(18)9-2-4-12(14(17)6-9)11-5-3-10(15)7-13(11)16/h2-7H,1H3
InChIKeyQOMRQIBFUFJKIC-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone (CID 21406759) is 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone is CC(=O)c1ccc(-c2ccc(Br)cc2Cl)c(F)c1.
What is the InChIKey of 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone?
The InChIKey is QOMRQIBFUFJKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO/c1-8(18)9-2-4-12(14(17)6-9)11-5-3-10(15)7-13(11)16/h2-7H,1H3.
What are the key properties of 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone?
1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone has a molecular weight of 327.58 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone is sourced from PubChem (CID 21406759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).