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

C12H8Br2ClFS — CID 79991791

IUPAC2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2ccc(F)cc2Br)sc1Br
InChIInChI=1S/C12H8Br2ClFS/c1-6-4-10(17-12(6)14)11(15)8-3-2-7(16)5-9(8)13/h2-5,11H,1H3
InChIKeyWFPUYXKOFAZQOV-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.05
Rot. Bonds2

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

2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene (PubChem CID 79991791) has the molecular formula C12H8Br2ClFS and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
PubChem CID79991791
Molecular FormulaC12H8Br2ClFS
Molecular Weight398.52 g/mol
Exact Mass395.84
IUPAC Name2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2ccc(F)cc2Br)sc1Br
InChIInChI=1S/C12H8Br2ClFS/c1-6-4-10(17-12(6)14)11(15)8-3-2-7(16)5-9(8)13/h2-5,11H,1H3
InChIKeyWFPUYXKOFAZQOV-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'}

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Related Compounds

(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanamine
CID 79991953
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79991219
2,5-dibromo-3-[(2-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 55198340
2,3-dibromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]thiophene
CID 80534504
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
2-bromo-5-[(5-bromothiophen-2-yl)-chloromethyl]-3-methylthiophene
CID 79997011
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2,4-difluorobenzene
CID 63433476
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81051365
5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 79997266

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene (CID 79991791) is 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene is Cc1cc(C(Cl)c2ccc(F)cc2Br)sc1Br.
What is the InChIKey of 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene?
The InChIKey is WFPUYXKOFAZQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClFS/c1-6-4-10(17-12(6)14)11(15)8-3-2-7(16)5-9(8)13/h2-5,11H,1H3.
What are the key properties of 2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene?
2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene 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-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene is sourced from PubChem (CID 79991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).