2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide

C14H16BrF2NO3 — CID 107100430

IUPAC2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)COc1cc(Br)cc(F)c1F)C(C)C
InChIInChI=1S/C14H16BrF2NO3/c1-7(2)14(8(3)19)18-12(20)6-21-11-5-9(15)4-10(16)13(11)17/h4-5,7,14H,6H2,1-3H3,(H,18,20)
InChIKeyRENSMDLAIRONKJ-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.84
Rot. Bonds6

About 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide

2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide (PubChem CID 107100430) has the molecular formula C14H16BrF2NO3 and a molecular weight of 364.19 g/mol. Its IUPAC name is 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
PubChem CID107100430
Molecular FormulaC14H16BrF2NO3
Molecular Weight364.19 g/mol
Exact Mass363.03
IUPAC Name2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)COc1cc(Br)cc(F)c1F)C(C)C
InChIInChI=1S/C14H16BrF2NO3/c1-7(2)14(8(3)19)18-12(20)6-21-11-5-9(15)4-10(16)13(11)17/h4-5,7,14H,6H2,1-3H3,(H,18,20)
InChIKeyRENSMDLAIRONKJ-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2,3-difluorophenoxy)-3-methoxypropan-2-one
CID 107508257
2-(2-cyano-3-fluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 62032180
2-(2-methoxy-4-methylphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793667
2-(4-bromo-2-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 47113835
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
2-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethoxy]benzamide
CID 43426354
2-(5-bromo-2,3-difluorophenoxy)-1-(4-bromophenyl)ethanone
CID 107100337
2-[4-(methylaminomethyl)phenoxy]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106486250
2-(5-bromo-2-fluorophenoxy)-N-pentan-2-ylacetamide
CID 115919130
2-(5-bromo-2,3-difluorophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 107098987
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-(4-cyano-2-ethoxyphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 86925041

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The IUPAC name of 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide (CID 107100430) is 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide is CC(=O)C(NC(=O)COc1cc(Br)cc(F)c1F)C(C)C.
What is the InChIKey of 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The InChIKey is RENSMDLAIRONKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO3/c1-7(2)14(8(3)19)18-12(20)6-21-11-5-9(15)4-10(16)13(11)17/h4-5,7,14H,6H2,1-3H3,(H,18,20).
What are the key properties of 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide has a molecular weight of 364.19 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-difluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide is sourced from PubChem (CID 107100430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).