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

C12H8BrCl2FS — CID 82879562

IUPAC3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H8BrCl2FS/c1-6-4-8(13)12(17-6)11(15)7-2-3-10(16)9(14)5-7/h2-5,11H,1H3
InChIKeyRPNTWXZOQDQAAR-UHFFFAOYSA-N
MW354.07 g/mol
LogP5.94
Rot. Bonds2

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

3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene (PubChem CID 82879562) has the molecular formula C12H8BrCl2FS and a molecular weight of 354.07 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
PubChem CID82879562
Molecular FormulaC12H8BrCl2FS
Molecular Weight354.07 g/mol
Exact Mass351.89
IUPAC Name3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H8BrCl2FS/c1-6-4-8(13)12(17-6)11(15)7-2-3-10(16)9(14)5-7/h2-5,11H,1H3
InChIKeyRPNTWXZOQDQAAR-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-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 65278452
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187
2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
CID 107992087
2-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 107992088
3-bromo-2-[chloro-(3-chloro-2-fluorophenyl)methyl]-5-methylthiophene
CID 81262291
3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 116629168
3-bromo-2-[chloro-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65279022
3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
CID 65283694

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene (CID 82879562) is 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Cl)c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene?
The InChIKey is RPNTWXZOQDQAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2FS/c1-6-4-8(13)12(17-6)11(15)7-2-3-10(16)9(14)5-7/h2-5,11H,1H3.
What are the key properties of 3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene?
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-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-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 82879562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).