[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate

C16H11F2NO5 — CID 7868398

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F2NO5/c17-16(18)23-12-7-6-11(8-13(12)24-16)19-14(20)9-22-15(21)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyFZDSOZODEMMPIE-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.80
Rot. Bonds4

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate (PubChem CID 7868398) has the molecular formula C16H11F2NO5 and a molecular weight of 335.26 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
PubChem CID7868398
Molecular FormulaC16H11F2NO5
Molecular Weight335.26 g/mol
Exact Mass335.06
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F2NO5/c17-16(18)23-12-7-6-11(8-13(12)24-16)19-14(20)9-22-15(21)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyFZDSOZODEMMPIE-UHFFFAOYSA-N
XLogP2.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833514
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602604
3-O-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2467635
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3570516
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485390
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650672
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363779

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate (CID 7868398) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate?
The InChIKey is FZDSOZODEMMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO5/c17-16(18)23-12-7-6-11(8-13(12)24-16)19-14(20)9-22-15(21)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate has a molecular weight of 335.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate is sourced from PubChem (CID 7868398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).