3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene

C12H5Br2Cl2F3S — CID 107333376

IUPAC3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
SMILESFC(F)(F)c1cc(Br)ccc1C(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H5Br2Cl2F3S/c13-5-1-2-6(8(3-5)12(17,18)19)10(14)7-4-9(15)20-11(7)16/h1-4,10H
InChIKeyWILFLUGHXJOUNK-UHFFFAOYSA-N
MW468.95 g/mol
LogP7.32
Rot. Bonds2

About 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene

3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene (PubChem CID 107333376) has the molecular formula C12H5Br2Cl2F3S and a molecular weight of 468.95 g/mol. Its IUPAC name is 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
PubChem CID107333376
Molecular FormulaC12H5Br2Cl2F3S
Molecular Weight468.95 g/mol
Exact Mass465.78
IUPAC Name3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
SMILESFC(F)(F)c1cc(Br)ccc1C(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H5Br2Cl2F3S/c13-5-1-2-6(8(3-5)12(17,18)19)10(14)7-4-9(15)20-11(7)16/h1-4,10H
InChIKeyWILFLUGHXJOUNK-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 63444900
2,5-dibromo-3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]thiophene
CID 107333377
3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
CID 63445127
3-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 107991757
1-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,4-difluorobenzene
CID 107333370
(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 61082809
3-(1-bromo-2,2,2-trifluoroethyl)-2,5-dichlorothiophene
CID 61097775
3-[bromo-(2,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444945
4-bromo-1-[bromo-(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene
CID 107333360
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358
4-bromo-1-[chloro-(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)benzene
CID 107333351
[4-bromo-2-(trifluoromethyl)phenyl]-(4-chlorophenyl)methanol
CID 62688965

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene (CID 107333376) is 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene is FC(F)(F)c1cc(Br)ccc1C(Br)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
The InChIKey is WILFLUGHXJOUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2Cl2F3S/c13-5-1-2-6(8(3-5)12(17,18)19)10(14)7-4-9(15)20-11(7)16/h1-4,10H.
What are the key properties of 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene has a molecular weight of 468.95 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene is sourced from PubChem (CID 107333376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).