2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide

C13H13BrFNO3 — CID 84600591

IUPAC2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide
SMILESCC(=O)c1cc(Br)cc(F)c1OCC(=O)NC1CC1
InChIInChI=1S/C13H13BrFNO3/c1-7(17)10-4-8(14)5-11(15)13(10)19-6-12(18)16-9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,16,18)
InChIKeyPQQDCKLHYYMNCU-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.45
Rot. Bonds5

About 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide

2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide (PubChem CID 84600591) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide
PubChem CID84600591
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide
SMILESCC(=O)c1cc(Br)cc(F)c1OCC(=O)NC1CC1
InChIInChI=1S/C13H13BrFNO3/c1-7(17)10-4-8(14)5-11(15)13(10)19-6-12(18)16-9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,16,18)
InChIKeyPQQDCKLHYYMNCU-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide?
The IUPAC name of 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide (CID 84600591) is 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide.
What is the SMILES notation for 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide?
The canonical SMILES for 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide is CC(=O)c1cc(Br)cc(F)c1OCC(=O)NC1CC1.
What is the InChIKey of 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide?
The InChIKey is PQQDCKLHYYMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-7(17)10-4-8(14)5-11(15)13(10)19-6-12(18)16-9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide?
2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide has a molecular weight of 330.15 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromo-6-fluorophenoxy)-N-cyclopropylacetamide is sourced from PubChem (CID 84600591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).