(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid

C11H6Cl2F3NO3 — CID 5386948

IUPAC(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H6Cl2F3NO3/c12-7(8(13)10(19)20)9(18)17-6-3-1-2-5(4-6)11(14,15)16/h1-4H,(H,17,18)(H,19,20)/b8-7+
InChIKeyLULYSGMUJIBQIT-BQYQJAHWSA-N
MW328.07 g/mol
LogP3.42
Rot. Bonds3

About (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid

(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid (PubChem CID 5386948) has the molecular formula C11H6Cl2F3NO3 and a molecular weight of 328.07 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
PubChem CID5386948
Molecular FormulaC11H6Cl2F3NO3
Molecular Weight328.07 g/mol
Exact Mass326.97
IUPAC Name(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H6Cl2F3NO3/c12-7(8(13)10(19)20)9(18)17-6-3-1-2-5(4-6)11(14,15)16/h1-4H,(H,17,18)(H,19,20)/b8-7+
InChIKeyLULYSGMUJIBQIT-BQYQJAHWSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.07
LogP ≤ 53.42
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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Related Compounds

N'-(2,6-difluorophenyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501381
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
CID 89006052
CID 89006052
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N',N'-bis(2-hydroxyethyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501333
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 69353363
N-(2-hydroxy-2-phenylpropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121112072

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid (CID 5386948) is (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid is O=C(O)/C(Cl)=C(\Cl)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The InChIKey is LULYSGMUJIBQIT-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H6Cl2F3NO3/c12-7(8(13)10(19)20)9(18)17-6-3-1-2-5(4-6)11(14,15)16/h1-4H,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid has a molecular weight of 328.07 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid is sourced from PubChem (CID 5386948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).