[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate

C16H12BrFO3 — CID 4675780

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
SMILESCc1cc(F)ccc1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrFO3/c1-10-8-13(18)6-7-14(10)16(20)21-9-15(19)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3
InChIKeyOHZOGHYHVOWIKJ-UHFFFAOYSA-N
MW351.17 g/mol
LogP3.94
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate (PubChem CID 4675780) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
PubChem CID4675780
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
SMILESCc1cc(F)ccc1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrFO3/c1-10-8-13(18)6-7-14(10)16(20)21-9-15(19)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3
InChIKeyOHZOGHYHVOWIKJ-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837578
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803581
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8646530
1-(4-bromophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373145
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate (CID 4675780) is [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate is Cc1cc(F)ccc1C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate?
The InChIKey is OHZOGHYHVOWIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c1-10-8-13(18)6-7-14(10)16(20)21-9-15(19)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate has a molecular weight of 351.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate is sourced from PubChem (CID 4675780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).