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

C13H9BrClF3OS — CID 116629168

IUPAC3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H9BrClF3OS/c1-7-6-10(14)12(20-7)11(15)8-2-4-9(5-3-8)19-13(16,17)18/h2-6,11H,1H3
InChIKeyWKSCJJQOHLGZIM-UHFFFAOYSA-N
MW385.63 g/mol
LogP6.05
Rot. Bonds3

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

3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene (PubChem CID 116629168) has the molecular formula C13H9BrClF3OS and a molecular weight of 385.63 g/mol. Its IUPAC name is 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
PubChem CID116629168
Molecular FormulaC13H9BrClF3OS
Molecular Weight385.63 g/mol
Exact Mass383.92
IUPAC Name3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H9BrClF3OS/c1-7-6-10(14)12(20-7)11(15)8-2-4-9(5-3-8)19-13(16,17)18/h2-6,11H,1H3
InChIKeyWKSCJJQOHLGZIM-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.63
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629181
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 65278452
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187
2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629141
3-bromo-2-[chloro-(2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278453
3-bromo-2-[chloro-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278499
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056
(3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 65279601
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene (CID 116629168) is 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene is Cc1cc(Br)c(C(Cl)c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene?
The InChIKey is WKSCJJQOHLGZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3OS/c1-7-6-10(14)12(20-7)11(15)8-2-4-9(5-3-8)19-13(16,17)18/h2-6,11H,1H3.
What are the key properties of 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene?
3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene has a molecular weight of 385.63 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene is sourced from PubChem (CID 116629168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).