2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene

C12H8BrF3S — CID 79755175

IUPAC2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccc(F)c(F)c2F)s1
InChIInChI=1S/C12H8BrF3S/c1-6-2-5-9(17-6)10(13)7-3-4-8(14)12(16)11(7)15/h2-5,10H,1H3
InChIKeyGLOQFSMDGKPGOC-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.96
Rot. Bonds2

About 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene

2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene (PubChem CID 79755175) has the molecular formula C12H8BrF3S and a molecular weight of 321.16 g/mol. Its IUPAC name is 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
PubChem CID79755175
Molecular FormulaC12H8BrF3S
Molecular Weight321.16 g/mol
Exact Mass319.95
IUPAC Name2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccc(F)c(F)c2F)s1
InChIInChI=1S/C12H8BrF3S/c1-6-2-5-9(17-6)10(13)7-3-4-8(14)12(16)11(7)15/h2-5,10H,1H3
InChIKeyGLOQFSMDGKPGOC-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bromo-(5-bromo-2-fluorophenyl)methyl]-5-methylthiophene
CID 63435784
5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene
CID 102765037
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
CID 107991587
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 55125430
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
3-bromo-5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chlorothiophene
CID 102836767
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-methylthiophene
CID 63435870
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene
CID 79596914
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
CID 107983493
2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 63435734
2-[chloro-(2,3-difluorophenyl)methyl]-5-methylthiophene
CID 62660757

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene (CID 79755175) is 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene is Cc1ccc(C(Br)c2ccc(F)c(F)c2F)s1.
What is the InChIKey of 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene?
The InChIKey is GLOQFSMDGKPGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3S/c1-6-2-5-9(17-6)10(13)7-3-4-8(14)12(16)11(7)15/h2-5,10H,1H3.
What are the key properties of 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene?
2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene has a molecular weight of 321.16 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 79755175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).