[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

C18H14F3NO6 — CID 7853958

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESO=C(COC(=O)COc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14F3NO6/c19-18(20,21)11-2-1-3-13(6-11)25-9-17(24)26-8-16(23)22-12-4-5-14-15(7-12)28-10-27-14/h1-7H,8-10H2,(H,22,23)
InChIKeyHFUSYSBLECFDTM-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.99
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 7853958) has the molecular formula C18H14F3NO6 and a molecular weight of 397.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID7853958
Molecular FormulaC18H14F3NO6
Molecular Weight397.31 g/mol
Exact Mass397.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESO=C(COC(=O)COc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14F3NO6/c19-18(20,21)11-2-1-3-13(6-11)25-9-17(24)26-8-16(23)22-12-4-5-14-15(7-12)28-10-27-14/h1-7H,8-10H2,(H,22,23)
InChIKeyHFUSYSBLECFDTM-UHFFFAOYSA-N
XLogP2.99
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522746
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912726
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522770
N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenoxy)acetamide
CID 2709600
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2524029
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654966
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593350
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(3-fluorophenoxy)acetate
CID 8915553
2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100757803
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(3-acetylphenoxy)acetate
CID 7903100

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 7853958) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is O=C(COC(=O)COc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is HFUSYSBLECFDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO6/c19-18(20,21)11-2-1-3-13(6-11)25-9-17(24)26-8-16(23)22-12-4-5-14-15(7-12)28-10-27-14/h1-7H,8-10H2,(H,22,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 397.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 7853958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).