[4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate

C12H13Cl2FO2 — CID 154715103

IUPAC[4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate
SMILESCC(=O)OCCC(F)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2FO2/c1-8(16)17-5-4-11(15)7-9-6-10(13)2-3-12(9)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyCPGQQCJYXUQBLT-UHFFFAOYSA-N
MW279.14 g/mol
LogP3.83
Rot. Bonds5

About [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate

[4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate (PubChem CID 154715103) has the molecular formula C12H13Cl2FO2 and a molecular weight of 279.14 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate.

Molecular Properties

Compound Name[4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate
PubChem CID154715103
Molecular FormulaC12H13Cl2FO2
Molecular Weight279.14 g/mol
Exact Mass278.03
IUPAC Name[4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate
SMILESCC(=O)OCCC(F)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2FO2/c1-8(16)17-5-4-11(15)7-9-6-10(13)2-3-12(9)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyCPGQQCJYXUQBLT-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate 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 [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate?
The IUPAC name of [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate (CID 154715103) is [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate.
What is the SMILES notation for [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate?
The canonical SMILES for [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate is CC(=O)OCCC(F)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate?
The InChIKey is CPGQQCJYXUQBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO2/c1-8(16)17-5-4-11(15)7-9-6-10(13)2-3-12(9)14/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate?
[4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate has a molecular weight of 279.14 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorophenyl)-3-fluorobutyl] acetate is sourced from PubChem (CID 154715103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).