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

C12H8Br2ClFS — CID 107959212

IUPAC3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2ccc(F)c(Br)c2)cc1Br
InChIInChI=1S/C12H8Br2ClFS/c1-6-8(13)5-11(17-6)12(15)7-2-3-10(16)9(14)4-7/h2-5,12H,1H3
InChIKeyKLDUPKQSZVENJQ-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.05
Rot. Bonds2

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

3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene (PubChem CID 107959212) has the molecular formula C12H8Br2ClFS and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
PubChem CID107959212
Molecular FormulaC12H8Br2ClFS
Molecular Weight398.52 g/mol
Exact Mass395.84
IUPAC Name3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2ccc(F)c(Br)c2)cc1Br
InChIInChI=1S/C12H8Br2ClFS/c1-6-8(13)5-11(17-6)12(15)7-2-3-10(16)9(14)4-7/h2-5,12H,1H3
InChIKeyKLDUPKQSZVENJQ-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-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
CID 102835661
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
3-bromo-5-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836567
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
(4-bromo-5-methylthiophen-2-yl)-(4-chlorophenyl)methanamine
CID 102827146
(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methanamine
CID 102827103
3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
CID 102835672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene (CID 107959212) is 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene is Cc1sc(C(Cl)c2ccc(F)c(Br)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene?
The InChIKey is KLDUPKQSZVENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClFS/c1-6-8(13)5-11(17-6)12(15)7-2-3-10(16)9(14)4-7/h2-5,12H,1H3.
What are the key properties of 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene?
3-bromo-5-[(3-bromo-4-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 3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene is sourced from PubChem (CID 107959212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).