[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

C17H14BrF2NO4 — CID 46621681

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H14BrF2NO4/c1-9(16(22)21-15-7-10(19)3-6-14(15)20)25-17(23)12-8-11(24-2)4-5-13(12)18/h3-9H,1-2H3,(H,21,22)
InChIKeyDDWNFWHTSCZHAJ-UHFFFAOYSA-N
MW414.20 g/mol
LogP3.92
Rot. Bonds5

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (PubChem CID 46621681) has the molecular formula C17H14BrF2NO4 and a molecular weight of 414.20 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
PubChem CID46621681
Molecular FormulaC17H14BrF2NO4
Molecular Weight414.20 g/mol
Exact Mass413.01
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H14BrF2NO4/c1-9(16(22)21-15-7-10(19)3-6-14(15)20)25-17(23)12-8-11(24-2)4-5-13(12)18/h3-9H,1-2H3,(H,21,22)
InChIKeyDDWNFWHTSCZHAJ-UHFFFAOYSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987319
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 41089045
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
CID 55420222
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (CID 46621681) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OC(C)C(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The InChIKey is DDWNFWHTSCZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NO4/c1-9(16(22)21-15-7-10(19)3-6-14(15)20)25-17(23)12-8-11(24-2)4-5-13(12)18/h3-9H,1-2H3,(H,21,22).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate has a molecular weight of 414.20 g/mol, XLogP of 3.92, 5 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-bromo-5-methoxybenzoate is sourced from PubChem (CID 46621681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).