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

C14H11ClF3NO5 — CID 2344881

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF3NO5/c15-8-1-2-10(9(5-8)14(16,17)18)19-12(20)7-24-13(21)11-6-22-3-4-23-11/h1-2,5-6H,3-4,7H2,(H,19,20)
InChIKeyNVGCHEVNUQSSLP-UHFFFAOYSA-N
MW365.69 g/mol
LogP2.73
Rot. Bonds4

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

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2344881) has the molecular formula C14H11ClF3NO5 and a molecular weight of 365.69 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2344881
Molecular FormulaC14H11ClF3NO5
Molecular Weight365.69 g/mol
Exact Mass365.03
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF3NO5/c15-8-1-2-10(9(5-8)14(16,17)18)19-12(20)7-24-13(21)11-6-22-3-4-23-11/h1-2,5-6H,3-4,7H2,(H,19,20)
InChIKeyNVGCHEVNUQSSLP-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

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763367
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41167019
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763450
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2583998
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 55314076
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38698880

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2344881) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is NVGCHEVNUQSSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO5/c15-8-1-2-10(9(5-8)14(16,17)18)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-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[4-chloro-2-(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-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2344881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).