[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C14H14F3NO5 — CID 4780735

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESO=C(COC(=O)Cc1ccc2c(c1)OCCO2)NCC(F)(F)F
InChIInChI=1S/C14H14F3NO5/c15-14(16,17)8-18-12(19)7-23-13(20)6-9-1-2-10-11(5-9)22-4-3-21-10/h1-2,5H,3-4,6-8H2,(H,18,19)
InChIKeyLXDLLUCMKAMMLR-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.22
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 4780735) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID4780735
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESO=C(COC(=O)Cc1ccc2c(c1)OCCO2)NCC(F)(F)F
InChIInChI=1S/C14H14F3NO5/c15-14(16,17)8-18-12(19)7-23-13(20)6-9-1-2-10-11(5-9)22-4-3-21-10/h1-2,5H,3-4,6-8H2,(H,18,19)
InChIKeyLXDLLUCMKAMMLR-UHFFFAOYSA-N
XLogP1.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655018
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654966
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 29198862
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635247
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-chlorophenyl)acetate
CID 2450536
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654469

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 4780735) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is O=C(COC(=O)Cc1ccc2c(c1)OCCO2)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is LXDLLUCMKAMMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5/c15-14(16,17)8-18-12(19)7-23-13(20)6-9-1-2-10-11(5-9)22-4-3-21-10/h1-2,5H,3-4,6-8H2,(H,18,19).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 333.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 4780735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).