[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate

C18H16BrF2NO4 — CID 55420222

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Br)cc1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H16BrF2NO4/c1-10(17(23)22-16-9-13(20)5-8-15(16)21)26-18(24)11(2)25-14-6-3-12(19)4-7-14/h3-11H,1-2H3,(H,22,23)
InChIKeyJUNYDGZVLKWROK-UHFFFAOYSA-N
MW428.23 g/mol
LogP4.07
Rot. Bonds6

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate (PubChem CID 55420222) has the molecular formula C18H16BrF2NO4 and a molecular weight of 428.23 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
PubChem CID55420222
Molecular FormulaC18H16BrF2NO4
Molecular Weight428.23 g/mol
Exact Mass427.02
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Br)cc1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C18H16BrF2NO4/c1-10(17(23)22-16-9-13(20)5-8-15(16)21)26-18(24)11(2)25-14-6-3-12(19)4-7-14/h3-11H,1-2H3,(H,22,23)
InChIKeyJUNYDGZVLKWROK-UHFFFAOYSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-(2,5-difluorophenyl)propanamide
CID 18084146
N-(4-bromo-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 18084154
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)propanamide
CID 18084152
2-(4-tert-butylphenoxy)-N-(2,5-difluorophenyl)propanamide
CID 43024778
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855742
(2S)-N-(4-bromo-2-fluorophenyl)-2-(4-chlorophenoxy)propanamide
CID 7959134
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737879
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935711
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578082
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 46519596

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate (CID 55420222) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate is CC(OC(=O)C(C)Oc1ccc(Br)cc1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate?
The InChIKey is JUNYDGZVLKWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2NO4/c1-10(17(23)22-16-9-13(20)5-8-15(16)21)26-18(24)11(2)25-14-6-3-12(19)4-7-14/h3-11H,1-2H3,(H,22,23).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate has a molecular weight of 428.23 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 55420222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).