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

C16H8BrF3OS — CID 67186952

IUPAC(2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)Sc2c(Br)cccc21
InChIInChI=1S/C16H8BrF3OS/c17-12-6-2-5-11-14(21)13(22-15(11)12)8-9-3-1-4-10(7-9)16(18,19)20/h1-8H/b13-8-
InChIKeyRUJTXQPWICGXDE-JYRVWZFOSA-N
MW385.20 g/mol
LogP5.80
Rot. Bonds1

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

(2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 67186952) has the molecular formula C16H8BrF3OS and a molecular weight of 385.20 g/mol. Its IUPAC name is (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID67186952
Molecular FormulaC16H8BrF3OS
Molecular Weight385.20 g/mol
Exact Mass383.94
IUPAC Name(2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(C(F)(F)F)c2)Sc2c(Br)cccc21
InChIInChI=1S/C16H8BrF3OS/c17-12-6-2-5-11-14(21)13(22-15(11)12)8-9-3-1-4-10(7-9)16(18,19)20/h1-8H/b13-8-
InChIKeyRUJTXQPWICGXDE-JYRVWZFOSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.20
LogP ≤ 55.80
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one (CID 67186952) is (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2cccc(C(F)(F)F)c2)Sc2c(Br)cccc21.
What is the InChIKey of (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is RUJTXQPWICGXDE-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H8BrF3OS/c17-12-6-2-5-11-14(21)13(22-15(11)12)8-9-3-1-4-10(7-9)16(18,19)20/h1-8H/b13-8-.
What are the key properties of (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 385.20 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-bromo-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 67186952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).