2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid

C11H7F3O3 — CID 166610069

IUPAC2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
SMILESO=C(O)C=C1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H7F3O3/c12-11(13,14)7-1-2-8-6(3-10(15)16)5-17-9(8)4-7/h1-4H,5H2,(H,15,16)
InChIKeyASRRLLQOYKHBMP-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.57
Rot. Bonds1

About 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid

2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid (PubChem CID 166610069) has the molecular formula C11H7F3O3 and a molecular weight of 244.17 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
PubChem CID166610069
Molecular FormulaC11H7F3O3
Molecular Weight244.17 g/mol
Exact Mass244.03
IUPAC Name2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
SMILESO=C(O)C=C1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H7F3O3/c12-11(13,14)7-1-2-8-6(3-10(15)16)5-17-9(8)4-7/h1-4H,5H2,(H,15,16)
InChIKeyASRRLLQOYKHBMP-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid
CID 75366647
(3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane
CID 163799336
(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 82086109
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 163590905
(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one
CID 177204866
N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 67038983
4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 139433145
(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602407
(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide
CID 44626024
N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 67039353
(1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one
CID 59150258
N-[2-(2-chlorophenyl)ethyl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 67039027

Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid?
The IUPAC name of 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid (CID 166610069) is 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid.
What is the SMILES notation for 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid?
The canonical SMILES for 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid is O=C(O)C=C1COc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid?
The InChIKey is ASRRLLQOYKHBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3/c12-11(13,14)7-1-2-8-6(3-10(15)16)5-17-9(8)4-7/h1-4H,5H2,(H,15,16).
What are the key properties of 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid?
2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid has a molecular weight of 244.17 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid is sourced from PubChem (CID 166610069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).