7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene

C15H7BrClF3S — CID 81129145

IUPAC7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
SMILESFc1cc(F)c(C(Cl)c2csc3c(Br)cccc23)c(F)c1
InChIInChI=1S/C15H7BrClF3S/c16-10-3-1-2-8-9(6-21-15(8)10)14(17)13-11(19)4-7(18)5-12(13)20/h1-6,14H
InChIKeyVLIYRDASJNPNBT-UHFFFAOYSA-N
MW391.64 g/mol
LogP6.41
Rot. Bonds2

About 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene

7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene (PubChem CID 81129145) has the molecular formula C15H7BrClF3S and a molecular weight of 391.64 g/mol. Its IUPAC name is 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
PubChem CID81129145
Molecular FormulaC15H7BrClF3S
Molecular Weight391.64 g/mol
Exact Mass389.91
IUPAC Name7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
SMILESFc1cc(F)c(C(Cl)c2csc3c(Br)cccc23)c(F)c1
InChIInChI=1S/C15H7BrClF3S/c16-10-3-1-2-8-9(6-21-15(8)10)14(17)13-11(19)4-7(18)5-12(13)20/h1-6,14H
InChIKeyVLIYRDASJNPNBT-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 56.41
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 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene (CID 81129145) is 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene is Fc1cc(F)c(C(Cl)c2csc3c(Br)cccc23)c(F)c1.
What is the InChIKey of 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene?
The InChIKey is VLIYRDASJNPNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrClF3S/c16-10-3-1-2-8-9(6-21-15(8)10)14(17)13-11(19)4-7(18)5-12(13)20/h1-6,14H.
What are the key properties of 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene?
7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene has a molecular weight of 391.64 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 81129145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).