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

C12H8Br2ClFS — CID 65278452

IUPAC3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(Br)c(F)c2)s1
InChIInChI=1S/C12H8Br2ClFS/c1-6-4-9(14)12(17-6)11(15)7-2-3-8(13)10(16)5-7/h2-5,11H,1H3
InChIKeyLAFIGJBIIMJCTE-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.05
Rot. Bonds2

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

3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene (PubChem CID 65278452) has the molecular formula C12H8Br2ClFS and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
PubChem CID65278452
Molecular FormulaC12H8Br2ClFS
Molecular Weight398.52 g/mol
Exact Mass395.84
IUPAC Name3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(Br)c(F)c2)s1
InChIInChI=1S/C12H8Br2ClFS/c1-6-4-9(14)12(17-6)11(15)7-2-3-8(13)10(16)5-7/h2-5,11H,1H3
InChIKeyLAFIGJBIIMJCTE-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

3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562
3-bromo-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187
3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 116629168
2-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 107992088
1-(4-bromo-3-fluorophenyl)-1-(3,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 81157270
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
3-bromo-2-[chloro-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278499
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
3-bromo-5-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836567

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene (CID 65278452) is 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene is Cc1cc(Br)c(C(Cl)c2ccc(Br)c(F)c2)s1.
What is the InChIKey of 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene?
The InChIKey is LAFIGJBIIMJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClFS/c1-6-4-9(14)12(17-6)11(15)7-2-3-8(13)10(16)5-7/h2-5,11H,1H3.
What are the key properties of 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene?
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-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 3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene is sourced from PubChem (CID 65278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).