2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide

C13H16BrF2NO3 — CID 107483037

IUPAC2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
SMILESCc1ccc(OCC(=O)N(CCO)CC(F)F)c(Br)c1
InChIInChI=1S/C13H16BrF2NO3/c1-9-2-3-11(10(14)6-9)20-8-13(19)17(4-5-18)7-12(15)16/h2-3,6,12,18H,4-5,7-8H2,1H3
InChIKeyKLGPNQGZQKTQDF-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.22
Rot. Bonds7

About 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide

2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide (PubChem CID 107483037) has the molecular formula C13H16BrF2NO3 and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
PubChem CID107483037
Molecular FormulaC13H16BrF2NO3
Molecular Weight352.18 g/mol
Exact Mass351.03
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
SMILESCc1ccc(OCC(=O)N(CCO)CC(F)F)c(Br)c1
InChIInChI=1S/C13H16BrF2NO3/c1-9-2-3-11(10(14)6-9)20-8-13(19)17(4-5-18)7-12(15)16/h2-3,6,12,18H,4-5,7-8H2,1H3
InChIKeyKLGPNQGZQKTQDF-UHFFFAOYSA-N
XLogP2.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60682396
2-(2-bromo-4-methylphenoxy)-N,N-bis(2-methylpropyl)acetamide
CID 19169501
2-(2-bromo-4-fluorophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60653739
2-(2,4-dibromophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60655130
2-(2-bromo-4-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 965418
2-(2,4-dibromophenoxy)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115902198
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylbenzamide
CID 107477906
methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate
CID 61031824
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252821

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide (CID 107483037) is 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide is Cc1ccc(OCC(=O)N(CCO)CC(F)F)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The InChIKey is KLGPNQGZQKTQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO3/c1-9-2-3-11(10(14)6-9)20-8-13(19)17(4-5-18)7-12(15)16/h2-3,6,12,18H,4-5,7-8H2,1H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide has a molecular weight of 352.18 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 107483037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).