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

C14H11ClF3NO5 — CID 2357003

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H11ClF3NO5/c15-9-2-1-8(14(16,17)18)5-10(9)19-12(20)7-24-13(21)11-6-22-3-4-23-11/h1-2,5-6H,3-4,7H2,(H,19,20)
InChIKeyNGIZWEMRQVASAS-UHFFFAOYSA-N
MW365.69 g/mol
LogP2.73
Rot. Bonds4

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

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2357003) has the molecular formula C14H11ClF3NO5 and a molecular weight of 365.69 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2357003
Molecular FormulaC14H11ClF3NO5
Molecular Weight365.69 g/mol
Exact Mass365.03
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H11ClF3NO5/c15-9-2-1-8(14(16,17)18)5-10(9)19-12(20)7-24-13(21)11-6-22-3-4-23-11/h1-2,5-6H,3-4,7H2,(H,19,20)
InChIKeyNGIZWEMRQVASAS-UHFFFAOYSA-N
XLogP2.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.69
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-Chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 4569276
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
Ethyl [2-chloro-3-{[ethoxy(oxo)acetyl]amino}-5-(trifluoromethyl)anilino](oxo)acetate
CID 12897309
[2-(2-Chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2652292
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4847560
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxyacetamide
CID 836486
2-[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]acetic acid
CID 1431323
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 1731813
Ethyl {[2-chloro-5-(trifluoromethyl)phenyl]amino}(oxo)acetate
CID 1796615
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 2341418
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353602
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2447931

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2357003) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is NGIZWEMRQVASAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO5/c15-9-2-1-8(14(16,17)18)5-10(9)19-12(20)7-24-13(21)11-6-22-3-4-23-11/h1-2,5-6H,3-4,7H2,(H,19,20).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 365.69 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2357003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).