2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene

C12H6Br2ClF3OS — CID 116629141

IUPAC2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
SMILESFC(F)(F)Oc1ccc(C(Cl)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C12H6Br2ClF3OS/c13-9-5-8(11(14)20-9)10(15)6-1-3-7(4-2-6)19-12(16,17)18/h1-5,10H
InChIKeyXJWWPGQZOKBZLK-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.50
Rot. Bonds3

About 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene

2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene (PubChem CID 116629141) has the molecular formula C12H6Br2ClF3OS and a molecular weight of 450.50 g/mol. Its IUPAC name is 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
PubChem CID116629141
Molecular FormulaC12H6Br2ClF3OS
Molecular Weight450.50 g/mol
Exact Mass447.81
IUPAC Name2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
SMILESFC(F)(F)Oc1ccc(C(Cl)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C12H6Br2ClF3OS/c13-9-5-8(11(14)20-9)10(15)6-1-3-7(4-2-6)19-12(16,17)18/h1-5,10H
InChIKeyXJWWPGQZOKBZLK-UHFFFAOYSA-N
XLogP6.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene (CID 116629141) is 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene is FC(F)(F)Oc1ccc(C(Cl)c2cc(Br)sc2Br)cc1.
What is the InChIKey of 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
The InChIKey is XJWWPGQZOKBZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2ClF3OS/c13-9-5-8(11(14)20-9)10(15)6-1-3-7(4-2-6)19-12(16,17)18/h1-5,10H.
What are the key properties of 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene?
2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene has a molecular weight of 450.50 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene is sourced from PubChem (CID 116629141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).