3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide

C13H14BrFN2O2 — CID 65203657

IUPAC3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCOc1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2O2/c1-17(7-2-6-16)13(18)5-8-19-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5,7-8H2,1H3
InChIKeyWXVLBCAZBVYNMT-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.73
Rot. Bonds6

About 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide

3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 65203657) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID65203657
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCOc1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2O2/c1-17(7-2-6-16)13(18)5-8-19-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5,7-8H2,1H3
InChIKeyWXVLBCAZBVYNMT-UHFFFAOYSA-N
XLogP2.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide (CID 65203657) is 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide is CN(CCC#N)C(=O)CCOc1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is WXVLBCAZBVYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-17(7-2-6-16)13(18)5-8-19-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5,7-8H2,1H3.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 329.17 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 65203657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).