6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene

C9H4BrClF2S — CID 130961129

IUPAC6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene
SMILESFC(F)c1cc(Br)cc2scc(Cl)c12
InChIInChI=1S/C9H4BrClF2S/c10-4-1-5(9(12)13)8-6(11)3-14-7(8)2-4/h1-3,9H
InChIKeyDANCFWJNQCFVMZ-UHFFFAOYSA-N
MW297.55 g/mol
LogP5.25
Rot. Bonds1

About 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene

6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene (PubChem CID 130961129) has the molecular formula C9H4BrClF2S and a molecular weight of 297.55 g/mol. Its IUPAC name is 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene
PubChem CID130961129
Molecular FormulaC9H4BrClF2S
Molecular Weight297.55 g/mol
Exact Mass295.89
IUPAC Name6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene
SMILESFC(F)c1cc(Br)cc2scc(Cl)c12
InChIInChI=1S/C9H4BrClF2S/c10-4-1-5(9(12)13)8-6(11)3-14-7(8)2-4/h1-3,9H
InChIKeyDANCFWJNQCFVMZ-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene?
The IUPAC name of 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene (CID 130961129) is 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene.
What is the SMILES notation for 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene?
The canonical SMILES for 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene is FC(F)c1cc(Br)cc2scc(Cl)c12.
What is the InChIKey of 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene?
The InChIKey is DANCFWJNQCFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF2S/c10-4-1-5(9(12)13)8-6(11)3-14-7(8)2-4/h1-3,9H.
What are the key properties of 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene?
6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene has a molecular weight of 297.55 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-4-(difluoromethyl)-1-benzothiophene is sourced from PubChem (CID 130961129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).