diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate

C16H18F3NO4 — CID 10914932

IUPACdiethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CC)c1ccc(F)c(F)c1F)C(=O)OCC
InChIInChI=1S/C16H18F3NO4/c1-4-20(12-8-7-11(17)13(18)14(12)19)9-10(15(21)23-5-2)16(22)24-6-3/h7-9H,4-6H2,1-3H3
InChIKeyPDKAIGVPTXTJMP-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.94
Rot. Bonds7

About diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate

diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate (PubChem CID 10914932) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate
PubChem CID10914932
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namediethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CC)c1ccc(F)c(F)c1F)C(=O)OCC
InChIInChI=1S/C16H18F3NO4/c1-4-20(12-8-7-11(17)13(18)14(12)19)9-10(15(21)23-5-2)16(22)24-6-3/h7-9H,4-6H2,1-3H3
InChIKeyPDKAIGVPTXTJMP-UHFFFAOYSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
ethyl 2,3-difluorobenzoate
CID 2761174
diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 11089557
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate
CID 59002926
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 13295304
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate (CID 10914932) is diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate is CCOC(=O)C(=CN(CC)c1ccc(F)c(F)c1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate?
The InChIKey is PDKAIGVPTXTJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-4-20(12-8-7-11(17)13(18)14(12)19)9-10(15(21)23-5-2)16(22)24-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate?
diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate has a molecular weight of 345.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate is sourced from PubChem (CID 10914932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).