(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid

C12H9ClF3NO4 — CID 46861363

IUPAC(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)C(F)Cl)cc1
InChIInChI=1S/C12H9ClF3NO4/c13-11(14)12(15,16)21-8-3-1-7(2-4-8)17-9(18)5-6-10(19)20/h1-6,11H,(H,17,18)(H,19,20)/b6-5+
InChIKeyGYQQNDDALGSLMJ-AATRIKPKSA-N
MW323.65 g/mol
LogP2.77
Rot. Bonds6

About (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid (PubChem CID 46861363) has the molecular formula C12H9ClF3NO4 and a molecular weight of 323.65 g/mol. Its IUPAC name is (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid
PubChem CID46861363
Molecular FormulaC12H9ClF3NO4
Molecular Weight323.65 g/mol
Exact Mass323.02
IUPAC Name(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)C(F)Cl)cc1
InChIInChI=1S/C12H9ClF3NO4/c13-11(14)12(15,16)21-8-3-1-7(2-4-8)17-9(18)5-6-10(19)20/h1-6,11H,(H,17,18)(H,19,20)/b6-5+
InChIKeyGYQQNDDALGSLMJ-AATRIKPKSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461
(E)-4-oxo-4-phenyl-N-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 19972048
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
N-[4-(trifluoromethoxy)phenyl]hexa-2,5-dienamide
CID 142643908
N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 21203373
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid (CID 46861363) is (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)C(F)Cl)cc1.
What is the InChIKey of (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid?
The InChIKey is GYQQNDDALGSLMJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H9ClF3NO4/c13-11(14)12(15,16)21-8-3-1-7(2-4-8)17-9(18)5-6-10(19)20/h1-6,11H,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid has a molecular weight of 323.65 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 46861363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).