butyl 3-chloro-4-fluorobenzoate

C11H12ClFO2 — CID 79020284

IUPACbutyl 3-chloro-4-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFO2/c1-2-3-6-15-11(14)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyKUZVJXXDTBMJCH-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.44
Rot. Bonds4

About butyl 3-chloro-4-fluorobenzoate

butyl 3-chloro-4-fluorobenzoate (PubChem CID 79020284) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is butyl 3-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namebutyl 3-chloro-4-fluorobenzoate
PubChem CID79020284
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Namebutyl 3-chloro-4-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFO2/c1-2-3-6-15-11(14)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyKUZVJXXDTBMJCH-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 3-chloro-4-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 butyl 3-chloro-4-fluorobenzoate?
The IUPAC name of butyl 3-chloro-4-fluorobenzoate (CID 79020284) is butyl 3-chloro-4-fluorobenzoate.
What is the SMILES notation for butyl 3-chloro-4-fluorobenzoate?
The canonical SMILES for butyl 3-chloro-4-fluorobenzoate is CCCCOC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of butyl 3-chloro-4-fluorobenzoate?
The InChIKey is KUZVJXXDTBMJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-2-3-6-15-11(14)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 3-chloro-4-fluorobenzoate?
butyl 3-chloro-4-fluorobenzoate has a molecular weight of 230.67 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-chloro-4-fluorobenzoate is sourced from PubChem (CID 79020284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).