acetyl 2,4-dichloro-5-fluorobenzoate

C9H5Cl2FO3 — CID 134687762

IUPACacetyl 2,4-dichloro-5-fluorobenzoate
SMILESCC(=O)OC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C9H5Cl2FO3/c1-4(13)15-9(14)5-2-8(12)7(11)3-6(5)10/h2-3H,1H3
InChIKeyXNXHOKZWXPXXDJ-UHFFFAOYSA-N
MW251.04 g/mol
LogP2.84
Rot. Bonds1

About acetyl 2,4-dichloro-5-fluorobenzoate

acetyl 2,4-dichloro-5-fluorobenzoate (PubChem CID 134687762) has the molecular formula C9H5Cl2FO3 and a molecular weight of 251.04 g/mol. Its IUPAC name is acetyl 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Nameacetyl 2,4-dichloro-5-fluorobenzoate
PubChem CID134687762
Molecular FormulaC9H5Cl2FO3
Molecular Weight251.04 g/mol
Exact Mass249.96
IUPAC Nameacetyl 2,4-dichloro-5-fluorobenzoate
SMILESCC(=O)OC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C9H5Cl2FO3/c1-4(13)15-9(14)5-2-8(12)7(11)3-6(5)10/h2-3H,1H3
InChIKeyXNXHOKZWXPXXDJ-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid
CID 154161826
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
CID 22149753
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650177
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8653025
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651780

Frequently Asked Questions

What is the IUPAC name of acetyl 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of acetyl 2,4-dichloro-5-fluorobenzoate (CID 134687762) is acetyl 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for acetyl 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for acetyl 2,4-dichloro-5-fluorobenzoate is CC(=O)OC(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of acetyl 2,4-dichloro-5-fluorobenzoate?
The InChIKey is XNXHOKZWXPXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2FO3/c1-4(13)15-9(14)5-2-8(12)7(11)3-6(5)10/h2-3H,1H3.
What are the key properties of acetyl 2,4-dichloro-5-fluorobenzoate?
acetyl 2,4-dichloro-5-fluorobenzoate has a molecular weight of 251.04 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 134687762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).