3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene

C12H9Br2FS — CID 79808350

IUPAC3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9Br2FS/c1-7-5-16-6-9(7)12(14)8-2-3-11(15)10(13)4-8/h2-6,12H,1H3
InChIKeyWVCQOYKZICJOIB-UHFFFAOYSA-N
MW364.08 g/mol
LogP5.44
Rot. Bonds2

About 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene

3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene (PubChem CID 79808350) has the molecular formula C12H9Br2FS and a molecular weight of 364.08 g/mol. Its IUPAC name is 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene
PubChem CID79808350
Molecular FormulaC12H9Br2FS
Molecular Weight364.08 g/mol
Exact Mass361.88
IUPAC Name3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9Br2FS/c1-7-5-16-6-9(7)12(14)8-2-3-11(15)10(13)4-8/h2-6,12H,1H3
InChIKeyWVCQOYKZICJOIB-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.08
LogP ≤ 55.44
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-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene
CID 79808743
2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene
CID 79996585
3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene
CID 103304188
2,5-dibromo-3-[bromo-(3-bromo-4-fluorophenyl)methyl]thiophene
CID 107958798
(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methanol
CID 79595160
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106863207
2-bromo-4-[bromo-(3-bromo-4-fluorophenyl)methyl]thiophene
CID 107964883
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-chloro-2-methylbenzene
CID 107099304
2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene
CID 79742867
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461691
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79807721

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene (CID 79808350) is 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene is Cc1cscc1C(Br)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene?
The InChIKey is WVCQOYKZICJOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2FS/c1-7-5-16-6-9(7)12(14)8-2-3-11(15)10(13)4-8/h2-6,12H,1H3.
What are the key properties of 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene?
3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene has a molecular weight of 364.08 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 79808350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).