[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H12F3NO5 — CID 2353602

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO5/c15-14(16,17)9-1-3-10(4-2-9)18-12(19)8-23-13(20)11-7-21-5-6-22-11/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyHIPWCBJRRMBMAE-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.08
Rot. Bonds4

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2353602) has the molecular formula C14H12F3NO5 and a molecular weight of 331.25 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2353602
Molecular FormulaC14H12F3NO5
Molecular Weight331.25 g/mol
Exact Mass331.07
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO5/c15-14(16,17)9-1-3-10(4-2-9)18-12(19)8-23-13(20)11-7-21-5-6-22-11/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyHIPWCBJRRMBMAE-UHFFFAOYSA-N
XLogP2.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-Difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584018
N-(3,4-difluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18170542
[2-(4-Tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2337962
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
(2-Anilino-2-oxoethyl) 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2488438
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2652291
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2357003
[1-(2-Cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5024606
N,N-dimethylformamide;[2-(2-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16241528
N-(4-cyanophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16552510

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2353602) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is HIPWCBJRRMBMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO5/c15-14(16,17)9-1-3-10(4-2-9)18-12(19)8-23-13(20)11-7-21-5-6-22-11/h1-4,7H,5-6,8H2,(H,18,19).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 331.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2353602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).