3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene

C13H11BrClFS — CID 55199283

IUPAC3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2cc(F)cc(Br)c2)c(C)s1
InChIInChI=1S/C13H11BrClFS/c1-7-3-12(8(2)17-7)13(15)9-4-10(14)6-11(16)5-9/h3-6,13H,1-2H3
InChIKeyAOYXHFKMTPJRTD-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.59
Rot. Bonds2

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

3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene (PubChem CID 55199283) has the molecular formula C13H11BrClFS and a molecular weight of 333.65 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene
PubChem CID55199283
Molecular FormulaC13H11BrClFS
Molecular Weight333.65 g/mol
Exact Mass331.94
IUPAC Name3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Cl)c2cc(F)cc(Br)c2)c(C)s1
InChIInChI=1S/C13H11BrClFS/c1-7-3-12(8(2)17-7)13(15)9-4-10(14)6-11(16)5-9/h3-6,13H,1-2H3
InChIKeyAOYXHFKMTPJRTD-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene (CID 55199283) is 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene is Cc1cc(C(Cl)c2cc(F)cc(Br)c2)c(C)s1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene?
The InChIKey is AOYXHFKMTPJRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFS/c1-7-3-12(8(2)17-7)13(15)9-4-10(14)6-11(16)5-9/h3-6,13H,1-2H3.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene?
3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene has a molecular weight of 333.65 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)-chloromethyl]-2,5-dimethylthiophene is sourced from PubChem (CID 55199283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).