3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene

C13H9BrClF3S — CID 102835623

IUPAC3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C13H9BrClF3S/c1-7-10(14)6-11(19-7)12(15)8-3-2-4-9(5-8)13(16,17)18/h2-6,12H,1H3
InChIKeyYFFDSIADFZKRBD-UHFFFAOYSA-N
MW369.63 g/mol
LogP6.17
Rot. Bonds2

About 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene

3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene (PubChem CID 102835623) has the molecular formula C13H9BrClF3S and a molecular weight of 369.63 g/mol. Its IUPAC name is 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
PubChem CID102835623
Molecular FormulaC13H9BrClF3S
Molecular Weight369.63 g/mol
Exact Mass367.92
IUPAC Name3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
SMILESCc1sc(C(Cl)c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C13H9BrClF3S/c1-7-10(14)6-11(19-7)12(15)8-3-2-4-9(5-8)13(16,17)18/h2-6,12H,1H3
InChIKeyYFFDSIADFZKRBD-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 56.17
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-propan-2-yloxyphenyl)methyl]-2-methylthiophene
CID 102835672
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-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
1-chloro-2-[chloro-[3-(trifluoromethyl)phenyl]methyl]-4,5-dimethylbenzene
CID 115484622
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
(3-bromo-4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 115792429
1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene
CID 79725024
(4-bromo-5-methylthiophen-2-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 102827186
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678
1-(4-bromo-5-methylthiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 102829532

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene (CID 102835623) is 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene is Cc1sc(C(Cl)c2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene?
The InChIKey is YFFDSIADFZKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3S/c1-7-10(14)6-11(19-7)12(15)8-3-2-4-9(5-8)13(16,17)18/h2-6,12H,1H3.
What are the key properties of 3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene?
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene has a molecular weight of 369.63 g/mol, XLogP of 6.17, 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-(trifluoromethyl)phenyl]methyl]-2-methylthiophene is sourced from PubChem (CID 102835623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).