[2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate

C16H13BrFNO3 — CID 2407293

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1F)Nc1cccc(Br)c1
InChIInChI=1S/C16H13BrFNO3/c17-12-5-3-6-13(9-12)19-15(20)10-22-16(21)8-11-4-1-2-7-14(11)18/h1-7,9H,8,10H2,(H,19,20)
InChIKeyGKDDGWUVXJRNJP-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.31
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate

[2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate (PubChem CID 2407293) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
PubChem CID2407293
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1F)Nc1cccc(Br)c1
InChIInChI=1S/C16H13BrFNO3/c17-12-5-3-6-13(9-12)19-15(20)10-22-16(21)8-11-4-1-2-7-14(11)18/h1-7,9H,8,10H2,(H,19,20)
InChIKeyGKDDGWUVXJRNJP-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate (CID 2407293) is [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate is O=C(COC(=O)Cc1ccccc1F)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The InChIKey is GKDDGWUVXJRNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c17-12-5-3-6-13(9-12)19-15(20)10-22-16(21)8-11-4-1-2-7-14(11)18/h1-7,9H,8,10H2,(H,19,20).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate has a molecular weight of 366.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 2407293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).