(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid

C12H9F3O3 — CID 70043020

IUPAC(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
SMILESCC(=O)/C(=C/c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H9F3O3/c1-7(16)9(11(17)18)6-8-4-2-3-5-10(8)12(13,14)15/h2-6H,1H3,(H,17,18)/b9-6-
InChIKeyZPIBNRBMPJVTSK-TWGQIWQCSA-N
MW258.19 g/mol
LogP2.76
Rot. Bonds3

About (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid

(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid (PubChem CID 70043020) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
PubChem CID70043020
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
SMILESCC(=O)/C(=C/c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H9F3O3/c1-7(16)9(11(17)18)6-8-4-2-3-5-10(8)12(13,14)15/h2-6H,1H3,(H,17,18)/b9-6-
InChIKeyZPIBNRBMPJVTSK-TWGQIWQCSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
CID 54280908
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
1-[(E)-2-fluoro-2-phenylethenyl]-2-(trifluoromethyl)benzene
CID 11076364
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
CID 67745251
2-phenyl-2-[(E)-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxolane
CID 10042493
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
N,N'-bis(2-methoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylidene]propanediamide
CID 2369819
3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
CID 54196339
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873034
(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 83950650

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid?
The IUPAC name of (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid (CID 70043020) is (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid.
What is the SMILES notation for (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid?
The canonical SMILES for (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid is CC(=O)/C(=C/c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid?
The InChIKey is ZPIBNRBMPJVTSK-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-7(16)9(11(17)18)6-8-4-2-3-5-10(8)12(13,14)15/h2-6H,1H3,(H,17,18)/b9-6-.
What are the key properties of (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid?
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid has a molecular weight of 258.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 70043020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).