2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene

C13H11BrClFS — CID 55200017

IUPAC2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2cc(F)cc(Br)c2)s1
InChIInChI=1S/C13H11BrClFS/c1-2-11-3-4-12(17-11)13(15)8-5-9(14)7-10(16)6-8/h3-7,13H,2H2,1H3
InChIKeyVISLBWNKQIXBLU-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.54
Rot. Bonds3

About 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene

2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene (PubChem CID 55200017) has the molecular formula C13H11BrClFS and a molecular weight of 333.65 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene
PubChem CID55200017
Molecular FormulaC13H11BrClFS
Molecular Weight333.65 g/mol
Exact Mass331.94
IUPAC Name2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2cc(F)cc(Br)c2)s1
InChIInChI=1S/C13H11BrClFS/c1-2-11-3-4-12(17-11)13(15)8-5-9(14)7-10(16)6-8/h3-7,13H,2H2,1H3
InChIKeyVISLBWNKQIXBLU-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene 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 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene (CID 55200017) is 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene is CCc1ccc(C(Cl)c2cc(F)cc(Br)c2)s1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene?
The InChIKey is VISLBWNKQIXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFS/c1-2-11-3-4-12(17-11)13(15)8-5-9(14)7-10(16)6-8/h3-7,13H,2H2,1H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene?
2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene has a molecular weight of 333.65 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-ethylthiophene is sourced from PubChem (CID 55200017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).