butanoyl 5-chloro-2-fluorobenzoate

C11H10ClFO3 — CID 21104351

IUPACbutanoyl 5-chloro-2-fluorobenzoate
SMILESCCCC(=O)OC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C11H10ClFO3/c1-2-3-10(14)16-11(15)8-6-7(12)4-5-9(8)13/h4-6H,2-3H2,1H3
InChIKeyHWIHBHPWWNCZRL-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.96
Rot. Bonds3

About butanoyl 5-chloro-2-fluorobenzoate

butanoyl 5-chloro-2-fluorobenzoate (PubChem CID 21104351) has the molecular formula C11H10ClFO3 and a molecular weight of 244.65 g/mol. Its IUPAC name is butanoyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Namebutanoyl 5-chloro-2-fluorobenzoate
PubChem CID21104351
Molecular FormulaC11H10ClFO3
Molecular Weight244.65 g/mol
Exact Mass244.03
IUPAC Namebutanoyl 5-chloro-2-fluorobenzoate
SMILESCCCC(=O)OC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C11H10ClFO3/c1-2-3-10(14)16-11(15)8-6-7(12)4-5-9(8)13/h4-6H,2-3H2,1H3
InChIKeyHWIHBHPWWNCZRL-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoyl 5-chloro-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanoyl 5-chloro-2-fluorobenzoate?
The IUPAC name of butanoyl 5-chloro-2-fluorobenzoate (CID 21104351) is butanoyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for butanoyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for butanoyl 5-chloro-2-fluorobenzoate is CCCC(=O)OC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of butanoyl 5-chloro-2-fluorobenzoate?
The InChIKey is HWIHBHPWWNCZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO3/c1-2-3-10(14)16-11(15)8-6-7(12)4-5-9(8)13/h4-6H,2-3H2,1H3.
What are the key properties of butanoyl 5-chloro-2-fluorobenzoate?
butanoyl 5-chloro-2-fluorobenzoate has a molecular weight of 244.65 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 21104351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).