2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene

C12H8Br2ClFS — CID 55198720

IUPAC2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene
SMILESCc1ccc(F)c(C(Cl)c2cc(Br)sc2Br)c1
InChIInChI=1S/C12H8Br2ClFS/c1-6-2-3-9(16)7(4-6)11(15)8-5-10(13)17-12(8)14/h2-5,11H,1H3
InChIKeySDOVGJLKIQIGEA-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.05
Rot. Bonds2

About 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene

2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene (PubChem CID 55198720) has the molecular formula C12H8Br2ClFS and a molecular weight of 398.52 g/mol. Its IUPAC name is 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene
PubChem CID55198720
Molecular FormulaC12H8Br2ClFS
Molecular Weight398.52 g/mol
Exact Mass395.84
IUPAC Name2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene
SMILESCc1ccc(F)c(C(Cl)c2cc(Br)sc2Br)c1
InChIInChI=1S/C12H8Br2ClFS/c1-6-2-3-9(16)7(4-6)11(15)8-5-10(13)17-12(8)14/h2-5,11H,1H3
InChIKeySDOVGJLKIQIGEA-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene 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 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene (CID 55198720) is 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene is Cc1ccc(F)c(C(Cl)c2cc(Br)sc2Br)c1.
What is the InChIKey of 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene?
The InChIKey is SDOVGJLKIQIGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClFS/c1-6-2-3-9(16)7(4-6)11(15)8-5-10(13)17-12(8)14/h2-5,11H,1H3.
What are the key properties of 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene?
2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene has a molecular weight of 398.52 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene is sourced from PubChem (CID 55198720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).