[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

C16H11ClF3NO3S — CID 71953929

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccs1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3NO3S/c17-12-5-3-10(16(18,19)20)8-13(12)21-14(22)9-24-15(23)6-4-11-2-1-7-25-11/h1-8H,9H2,(H,21,22)
InChIKeyTZYBVAPZTNABAX-UHFFFAOYSA-N
MW389.78 g/mol
LogP4.62
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 71953929) has the molecular formula C16H11ClF3NO3S and a molecular weight of 389.78 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID71953929
Molecular FormulaC16H11ClF3NO3S
Molecular Weight389.78 g/mol
Exact Mass389.01
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccs1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3NO3S/c17-12-5-3-10(16(18,19)20)8-13(12)21-14(22)9-24-15(23)6-4-11-2-1-7-25-11/h1-8H,9H2,(H,21,22)
InChIKeyTZYBVAPZTNABAX-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.78
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648214
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653720
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2500291
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29141588
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822825
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650393
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2631675

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (CID 71953929) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)C=Cc1cccs1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is TZYBVAPZTNABAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3S/c17-12-5-3-10(16(18,19)20)8-13(12)21-14(22)9-24-15(23)6-4-11-2-1-7-25-11/h1-8H,9H2,(H,21,22).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 389.78 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 71953929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).