(Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate

C11H5Cl2F3NO3- — CID 7315411

IUPAC(Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESO=C([O-])/C(Cl)=C(/Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H6Cl2F3NO3/c12-7(8(13)10(19)20)9(18)17-6-4-2-1-3-5(6)11(14,15)16/h1-4H,(H,17,18)(H,19,20)/p-1/b8-7-
InChIKeyFVKVSAGSMXZGHE-FPLPWBNLSA-M
MW327.07 g/mol
LogP2.08
Rot. Bonds3

About (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate

(Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 7315411) has the molecular formula C11H5Cl2F3NO3- and a molecular weight of 327.07 g/mol. Its IUPAC name is (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Name(Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate
PubChem CID7315411
Molecular FormulaC11H5Cl2F3NO3-
Molecular Weight327.07 g/mol
Exact Mass325.96
IUPAC Name(Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESO=C([O-])/C(Cl)=C(/Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H6Cl2F3NO3/c12-7(8(13)10(19)20)9(18)17-6-4-2-1-3-5(6)11(14,15)16/h1-4H,(H,17,18)(H,19,20)/p-1/b8-7-
InChIKeyFVKVSAGSMXZGHE-FPLPWBNLSA-M
XLogP2.08
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.07
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
N-[(2-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000500
N-prop-2-enyl-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000430
N-(4-hydroxy-2,2-dimethylbutyl)-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 111491182
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
N-cyclopentyl-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000423
[(E)-1-chloroethylideneamino] N-[2-(trifluoromethyl)phenyl]carbamate
CID 5466027
2-methyl-2-(methylamino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62834657
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate (CID 7315411) is (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate is O=C([O-])/C(Cl)=C(/Cl)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is FVKVSAGSMXZGHE-FPLPWBNLSA-M. The full InChI is InChI=1S/C11H6Cl2F3NO3/c12-7(8(13)10(19)20)9(18)17-6-4-2-1-3-5(6)11(14,15)16/h1-4H,(H,17,18)(H,19,20)/p-1/b8-7-.
What are the key properties of (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate?
(Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 327.07 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-4-oxo-4-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 7315411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).