N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide

C17H15BrFNO4 — CID 18143447

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide
SMILESCC(NC(=O)COc1ccc(F)cc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15BrFNO4/c1-10(11-2-4-15-16(6-11)24-9-23-15)20-17(21)8-22-14-5-3-12(19)7-13(14)18/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyJYBUKUKCNPVBOH-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.57
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide (PubChem CID 18143447) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide
PubChem CID18143447
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide
SMILESCC(NC(=O)COc1ccc(F)cc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15BrFNO4/c1-10(11-2-4-15-16(6-11)24-9-23-15)20-17(21)8-22-14-5-3-12(19)7-13(14)18/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyJYBUKUKCNPVBOH-UHFFFAOYSA-N
XLogP3.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
2-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethoxy]-N-phenylbenzamide
CID 7981027
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
CID 29242319
2-(2-bromophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42980776
2-(1-bromonaphthalen-2-yl)oxy-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 26020105
2-(2-bromo-4-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 51202181
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 84884828

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide (CID 18143447) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide is CC(NC(=O)COc1ccc(F)cc1Br)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide?
The InChIKey is JYBUKUKCNPVBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-10(11-2-4-15-16(6-11)24-9-23-15)20-17(21)8-22-14-5-3-12(19)7-13(14)18/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide has a molecular weight of 396.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide is sourced from PubChem (CID 18143447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).