diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate

C15H15ClF3NO4 — CID 2797069

IUPACdiethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1Cl)C(=O)OCC
InChIInChI=1S/C15H15ClF3NO4/c1-3-23-13(21)10(14(22)24-4-2)8-20-12-7-9(15(17,18)19)5-6-11(12)16/h5-8,20H,3-4H2,1-2H3
InChIKeyGCRDMRZCDJJIGQ-UHFFFAOYSA-N
MW365.74 g/mol
LogP3.78
Rot. Bonds6

About diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate

diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate (PubChem CID 2797069) has the molecular formula C15H15ClF3NO4 and a molecular weight of 365.74 g/mol. Its IUPAC name is diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate
PubChem CID2797069
Molecular FormulaC15H15ClF3NO4
Molecular Weight365.74 g/mol
Exact Mass365.06
IUPAC Namediethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1Cl)C(=O)OCC
InChIInChI=1S/C15H15ClF3NO4/c1-3-23-13(21)10(14(22)24-4-2)8-20-12-7-9(15(17,18)19)5-6-11(12)16/h5-8,20H,3-4H2,1-2H3
InChIKeyGCRDMRZCDJJIGQ-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate (CID 2797069) is diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate?
The InChIKey is GCRDMRZCDJJIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO4/c1-3-23-13(21)10(14(22)24-4-2)8-20-12-7-9(15(17,18)19)5-6-11(12)16/h5-8,20H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate?
diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate has a molecular weight of 365.74 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioate is sourced from PubChem (CID 2797069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).