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

C12H8BrF3S — CID 103304188

IUPAC3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H8BrF3S/c1-6-4-17-5-8(6)12(13)7-2-10(15)11(16)3-9(7)14/h2-5,12H,1H3
InChIKeyIJWPDMMJOLCUGW-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.96
Rot. Bonds2

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

3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene (PubChem CID 103304188) has the molecular formula C12H8BrF3S and a molecular weight of 321.16 g/mol. Its IUPAC name is 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene
PubChem CID103304188
Molecular FormulaC12H8BrF3S
Molecular Weight321.16 g/mol
Exact Mass319.95
IUPAC Name3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1cc(F)c(F)cc1F
InChIInChI=1S/C12H8BrF3S/c1-6-4-17-5-8(6)12(13)7-2-10(15)11(16)3-9(7)14/h2-5,12H,1H3
InChIKeyIJWPDMMJOLCUGW-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_1', 'substructure': 'N/A'}

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Related Compounds

3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene
CID 79808350
3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene
CID 115484917
3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807936
1-[bromo-(5-chloro-2-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304482
3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene
CID 79808949
1-[bromo-(2-bromo-5-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304191
3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene
CID 79807495
1-[bromo-(2-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731627
3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran
CID 103304126
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 79731199
3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807715
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-3-chloro-4-methylthiophene
CID 103404833

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene (CID 103304188) is 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene is Cc1cscc1C(Br)c1cc(F)c(F)cc1F.
What is the InChIKey of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene?
The InChIKey is IJWPDMMJOLCUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3S/c1-6-4-17-5-8(6)12(13)7-2-10(15)11(16)3-9(7)14/h2-5,12H,1H3.
What are the key properties of 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene?
3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-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 3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 103304188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).