(7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone

C16H8BrF3OS — CID 67184781

IUPAC(7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)c1cc2cccc(Br)c2s1
InChIInChI=1S/C16H8BrF3OS/c17-12-6-2-4-10-8-13(22-15(10)12)14(21)9-3-1-5-11(7-9)16(18,19)20/h1-8H
InChIKeyQGGRVBMZXTUBET-UHFFFAOYSA-N
MW385.20 g/mol
LogP5.91
Rot. Bonds2

About (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone

(7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 67184781) has the molecular formula C16H8BrF3OS and a molecular weight of 385.20 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID67184781
Molecular FormulaC16H8BrF3OS
Molecular Weight385.20 g/mol
Exact Mass383.94
IUPAC Name(7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)c1cc2cccc(Br)c2s1
InChIInChI=1S/C16H8BrF3OS/c17-12-6-2-4-10-8-13(22-15(10)12)14(21)9-3-1-5-11(7-9)16(18,19)20/h1-8H
InChIKeyQGGRVBMZXTUBET-UHFFFAOYSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.20
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 67184781) is (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)c1cc2cccc(Br)c2s1.
What is the InChIKey of (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is QGGRVBMZXTUBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3OS/c17-12-6-2-4-10-8-13(22-15(10)12)14(21)9-3-1-5-11(7-9)16(18,19)20/h1-8H.
What are the key properties of (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
(7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 385.20 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 67184781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).