(Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid

C12H10F3NO3 — CID 2146198

IUPAC(Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c1-7(5-10(17)18)11(19)16-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,19)(H,17,18)/b7-5-
InChIKeyFBVLUUMNQUGJMJ-ALCCZGGFSA-N
MW273.21 g/mol
LogP2.67
Rot. Bonds3

About (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid

(Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid (PubChem CID 2146198) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
PubChem CID2146198
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c1-7(5-10(17)18)11(19)16-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,19)(H,17,18)/b7-5-
InChIKeyFBVLUUMNQUGJMJ-ALCCZGGFSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid (CID 2146198) is (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid is C/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The InChIKey is FBVLUUMNQUGJMJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-7(5-10(17)18)11(19)16-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,19)(H,17,18)/b7-5-.
What are the key properties of (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
(Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid has a molecular weight of 273.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid is sourced from PubChem (CID 2146198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).