2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene

C13H11BrClFS — CID 81158449

IUPAC2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccc(Br)cc2F)s1
InChIInChI=1S/C13H11BrClFS/c1-7-5-8(2)17-13(7)12(15)10-4-3-9(14)6-11(10)16/h3-6,12H,1-2H3
InChIKeySIMJGCLMOAIRPF-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.59
Rot. Bonds2

About 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene

2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene (PubChem CID 81158449) has the molecular formula C13H11BrClFS and a molecular weight of 333.65 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene
PubChem CID81158449
Molecular FormulaC13H11BrClFS
Molecular Weight333.65 g/mol
Exact Mass331.94
IUPAC Name2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccc(Br)cc2F)s1
InChIInChI=1S/C13H11BrClFS/c1-7-5-8(2)17-13(7)12(15)10-4-3-9(14)6-11(10)16/h3-6,12H,1-2H3
InChIKeySIMJGCLMOAIRPF-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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Related Compounds

2-[chloro-(2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81157986
2-[bromo-(4-bromo-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 81158554
2-[bromo-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
2-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 107992088
2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 102884679
4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928
2-[bromo-(2-chloro-4-methylphenyl)methyl]-3,5-dimethylthiophene
CID 106863236

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene (CID 81158449) is 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Cl)c2ccc(Br)cc2F)s1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene?
The InChIKey is SIMJGCLMOAIRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFS/c1-7-5-8(2)17-13(7)12(15)10-4-3-9(14)6-11(10)16/h3-6,12H,1-2H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene?
2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-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 2-[(4-bromo-2-fluorophenyl)-chloromethyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81158449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).