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

C13H9Br2F3S — CID 65278876

IUPAC3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H9Br2F3S/c1-7-6-10(14)12(19-7)11(15)8-4-2-3-5-9(8)13(16,17)18/h2-6,11H,1H3
InChIKeyVVNPGKOQEYGXSY-UHFFFAOYSA-N
MW414.08 g/mol
LogP6.32
Rot. Bonds2

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

3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene (PubChem CID 65278876) has the molecular formula C13H9Br2F3S and a molecular weight of 414.08 g/mol. Its IUPAC name is 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
PubChem CID65278876
Molecular FormulaC13H9Br2F3S
Molecular Weight414.08 g/mol
Exact Mass411.87
IUPAC Name3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C13H9Br2F3S/c1-7-6-10(14)12(19-7)11(15)8-4-2-3-5-9(8)13(16,17)18/h2-6,11H,1H3
InChIKeyVVNPGKOQEYGXSY-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.08
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene (CID 65278876) is 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene is Cc1cc(Br)c(C(Br)c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene?
The InChIKey is VVNPGKOQEYGXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2F3S/c1-7-6-10(14)12(19-7)11(15)8-4-2-3-5-9(8)13(16,17)18/h2-6,11H,1H3.
What are the key properties of 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene?
3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene has a molecular weight of 414.08 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene is sourced from PubChem (CID 65278876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).