5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene

C12H8Br2ClFS — CID 114560698

IUPAC5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene
SMILESCc1sc(Br)cc1C(Cl)c1c(F)cccc1Br
InChIInChI=1S/C12H8Br2ClFS/c1-6-7(5-10(14)17-6)12(15)11-8(13)3-2-4-9(11)16/h2-5,12H,1H3
InChIKeyRMWSLMBJHRCDER-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.05
Rot. Bonds2

About 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene

5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene (PubChem CID 114560698) has the molecular formula C12H8Br2ClFS and a molecular weight of 398.52 g/mol. Its IUPAC name is 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene.

Molecular Properties

Compound Name5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene
PubChem CID114560698
Molecular FormulaC12H8Br2ClFS
Molecular Weight398.52 g/mol
Exact Mass395.84
IUPAC Name5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene
SMILESCc1sc(Br)cc1C(Cl)c1c(F)cccc1Br
InChIInChI=1S/C12H8Br2ClFS/c1-6-7(5-10(14)17-6)12(15)11-8(13)3-2-4-9(11)16/h2-5,12H,1H3
InChIKeyRMWSLMBJHRCDER-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

1-[(2-bromo-6-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114560686
1-bromo-5-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396331
5-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-2-methylthiophene
CID 81116910
3-bromo-2-[(2-bromo-6-fluorophenyl)-chloromethyl]thiophene
CID 114560720
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
2-[bromo-(2-bromo-6-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 114560632
(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methanamine
CID 114886783
1-(5-bromo-2-methylthiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81265603
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
CID 107955880
(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130901944
[(2,5-dibromothiophen-3-yl)-(2,6-difluorophenyl)methyl]hydrazine
CID 107970307
(2-bromo-6-fluorophenyl)-(2-fluoro-5-methylphenyl)methanol
CID 114885762

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene?
The IUPAC name of 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene (CID 114560698) is 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene.
What is the SMILES notation for 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene?
The canonical SMILES for 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene is Cc1sc(Br)cc1C(Cl)c1c(F)cccc1Br.
What is the InChIKey of 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene?
The InChIKey is RMWSLMBJHRCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClFS/c1-6-7(5-10(14)17-6)12(15)11-8(13)3-2-4-9(11)16/h2-5,12H,1H3.
What are the key properties of 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene?
5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-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 5-bromo-3-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-methylthiophene is sourced from PubChem (CID 114560698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).