2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one

C16H9F3O3 — CID 91304244

IUPAC2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2cccc(OC(F)(F)F)c2)Oc2ccccc21
InChIInChI=1S/C16H9F3O3/c17-16(18,19)22-11-5-3-4-10(8-11)9-14-15(20)12-6-1-2-7-13(12)21-14/h1-9H
InChIKeyYLBUZNAPSIBNNY-UHFFFAOYSA-N
MW306.24 g/mol
LogP4.20
Rot. Bonds2

About 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one

2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 91304244) has the molecular formula C16H9F3O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID91304244
Molecular FormulaC16H9F3O3
Molecular Weight306.24 g/mol
Exact Mass306.05
IUPAC Name2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2cccc(OC(F)(F)F)c2)Oc2ccccc21
InChIInChI=1S/C16H9F3O3/c17-16(18,19)22-11-5-3-4-10(8-11)9-14-15(20)12-6-1-2-7-13(12)21-14/h1-9H
InChIKeyYLBUZNAPSIBNNY-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
CID 11759008
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(2E)-2-[(4-aminophenyl)methylidene]-1-benzofuran-3-one
CID 177443194
(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride
CID 166234458
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-1-benzofuran-3-one
CID 14547034
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 6447057
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
CID 53380131
CID 53380131

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one (CID 91304244) is 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one is O=C1C(=Cc2cccc(OC(F)(F)F)c2)Oc2ccccc21.
What is the InChIKey of 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is YLBUZNAPSIBNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O3/c17-16(18,19)22-11-5-3-4-10(8-11)9-14-15(20)12-6-1-2-7-13(12)21-14/h1-9H.
What are the key properties of 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one?
2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 306.24 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 91304244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).