[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate

C16H13BrFNO4 — CID 2355461

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate
SMILESO=C(COC(=O)COc1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H13BrFNO4/c17-11-6-7-14(13(18)8-11)19-15(20)9-23-16(21)10-22-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20)
InChIKeyVPRHIHKLBSZTOX-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.15
Rot. Bonds6

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate (PubChem CID 2355461) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate
PubChem CID2355461
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate
SMILESO=C(COC(=O)COc1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H13BrFNO4/c17-11-6-7-14(13(18)8-11)19-15(20)9-23-16(21)10-22-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20)
InChIKeyVPRHIHKLBSZTOX-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate (CID 2355461) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate is O=C(COC(=O)COc1ccccc1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is VPRHIHKLBSZTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c17-11-6-7-14(13(18)8-11)19-15(20)9-23-16(21)10-22-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 382.19 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 2355461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).