(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid

C11H8F3NO4 — CID 676843

IUPAC(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/b6-5+
InChIKeyVPHLVPQYMNKATK-AATRIKPKSA-N
MW275.18 g/mol
LogP2.16
Rot. Bonds4

About (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid

(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid (PubChem CID 676843) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
PubChem CID676843
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/b6-5+
InChIKeyVPHLVPQYMNKATK-AATRIKPKSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-phenyl-N-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 19972048
(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid
CID 46861363
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
N-[4-(trifluoromethoxy)phenyl]hexa-2,5-dienamide
CID 142643908
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461
(E)-N-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957160
(Z)-N-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 22301767
3-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 874226
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid (CID 676843) is (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
The InChIKey is VPHLVPQYMNKATK-AATRIKPKSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)19-8-3-1-7(2-4-8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid?
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid has a molecular weight of 275.18 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid is sourced from PubChem (CID 676843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).