4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride

C11H8BrCl2FO2 — CID 176956166

IUPAC4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride
SMILESO=C(Cl)CCCc1cc(Br)cc(F)c1C(=O)Cl
InChIInChI=1S/C11H8BrCl2FO2/c12-7-4-6(2-1-3-9(13)16)10(11(14)17)8(15)5-7/h4-5H,1-3H2
InChIKeyRTVVIDILSUVNRW-UHFFFAOYSA-N
MW341.99 g/mol
LogP4.06
Rot. Bonds5

About 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride

4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride (PubChem CID 176956166) has the molecular formula C11H8BrCl2FO2 and a molecular weight of 341.99 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride
PubChem CID176956166
Molecular FormulaC11H8BrCl2FO2
Molecular Weight341.99 g/mol
Exact Mass339.91
IUPAC Name4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride
SMILESO=C(Cl)CCCc1cc(Br)cc(F)c1C(=O)Cl
InChIInChI=1S/C11H8BrCl2FO2/c12-7-4-6(2-1-3-9(13)16)10(11(14)17)8(15)5-7/h4-5H,1-3H2
InChIKeyRTVVIDILSUVNRW-UHFFFAOYSA-N
XLogP4.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.99
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride?
The IUPAC name of 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride (CID 176956166) is 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride.
What is the SMILES notation for 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride?
The canonical SMILES for 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride is O=C(Cl)CCCc1cc(Br)cc(F)c1C(=O)Cl.
What is the InChIKey of 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride?
The InChIKey is RTVVIDILSUVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2FO2/c12-7-4-6(2-1-3-9(13)16)10(11(14)17)8(15)5-7/h4-5H,1-3H2.
What are the key properties of 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride?
4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride has a molecular weight of 341.99 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chloro-4-oxobutyl)-6-fluorobenzoyl chloride is sourced from PubChem (CID 176956166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).