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

C12H8BrCl2FS — CID 102835536

IUPAC3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2ccc(F)c(Cl)c2)cc1Br
InChIInChI=1S/C12H8BrCl2FS/c1-6-8(13)5-11(17-6)12(15)7-2-3-10(16)9(14)4-7/h2-5,12H,1H3
InChIKeyZBIHVAYKGMRWNU-UHFFFAOYSA-N
MW354.07 g/mol
LogP5.94
Rot. Bonds2

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

3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene (PubChem CID 102835536) has the molecular formula C12H8BrCl2FS and a molecular weight of 354.07 g/mol. Its IUPAC name is 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
PubChem CID102835536
Molecular FormulaC12H8BrCl2FS
Molecular Weight354.07 g/mol
Exact Mass351.89
IUPAC Name3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2ccc(F)c(Cl)c2)cc1Br
InChIInChI=1S/C12H8BrCl2FS/c1-6-8(13)5-11(17-6)12(15)7-2-3-10(16)9(14)4-7/h2-5,12H,1H3
InChIKeyZBIHVAYKGMRWNU-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.07
LogP ≤ 55.94
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-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562
3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
CID 102835661
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
(4-bromo-5-methylthiophen-2-yl)-(4-chlorophenyl)methanamine
CID 102827146
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-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
3-bromo-5-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836567
5-[chloro-(3,4-dichlorophenyl)methyl]-2,3-dimethylthiophene
CID 65238243

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene (CID 102835536) is 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene is Cc1sc(C(Cl)c2ccc(F)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene?
The InChIKey is ZBIHVAYKGMRWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2FS/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-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene?
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene has a molecular weight of 354.07 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).