(2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one

C16H7BrF4OS — CID 122206818

IUPAC(2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)Sc2c(Br)ccc(F)c21
InChIInChI=1S/C16H7BrF4OS/c17-10-4-5-11(18)13-14(22)12(23-15(10)13)7-8-2-1-3-9(6-8)16(19,20)21/h1-7H/b12-7-
InChIKeyGSSRIVCQLWBZJM-GHXNOFRVSA-N
MW403.19 g/mol
LogP5.94
Rot. Bonds1

About (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 122206818) has the molecular formula C16H7BrF4OS and a molecular weight of 403.19 g/mol. Its IUPAC name is (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID122206818
Molecular FormulaC16H7BrF4OS
Molecular Weight403.19 g/mol
Exact Mass401.93
IUPAC Name(2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)Sc2c(Br)ccc(F)c21
InChIInChI=1S/C16H7BrF4OS/c17-10-4-5-11(18)13-14(22)12(23-15(10)13)7-8-2-1-3-9(6-8)16(19,20)21/h1-7H/b12-7-
InChIKeyGSSRIVCQLWBZJM-GHXNOFRVSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.19
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-7-bromo-2-[(4-fluorophenyl)methylidene]-1-benzothiophen-3-one
CID 155813887
7-Bromo-4-fluoro-1-benzothiophen-3-one
CID 134860618
1-[3-Bromo-2-(t-butylthio)phenyl]-2,2,2-trifluoroethanone
CID 172432354
2-{[3-(Trifluoromethyl)phenyl]methylene}benzo[b]thiophen-3-one
CID 5757269
Benzo[b]thiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone
CID 22260723
(7-Bromo-1-benzothiophen-2-yl)[3-(trifluoromethyl)phenyl]methanone
CID 67184781
7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3(2H)-one
CID 67186528
(2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
CID 67186952
1-(7-Bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
CID 81429856
1-[3-Bromo-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethanone
CID 122641589
6-Bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one
CID 146451332
2-[5-Bromo-2-(4-bromophenyl)sulfanylphenyl]-2,2-difluoro-1-phenylethanone
CID 156635418

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one (CID 122206818) is (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2)Sc2c(Br)ccc(F)c21.
What is the InChIKey of (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is GSSRIVCQLWBZJM-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H7BrF4OS/c17-10-4-5-11(18)13-14(22)12(23-15(10)13)7-8-2-1-3-9(6-8)16(19,20)21/h1-7H/b12-7-.
What are the key properties of (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 403.19 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-bromo-4-fluoro-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 122206818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).