(1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate

C17H15BrFNO4 — CID 55326994

IUPAC(1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Br)cc1F)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15BrFNO4/c1-11(17(22)20-13-5-3-2-4-6-13)24-16(21)10-23-15-8-7-12(18)9-14(15)19/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyPURAMIKQBVVTNC-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.54
Rot. Bonds6

About (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate

(1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate (PubChem CID 55326994) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate
PubChem CID55326994
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name(1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Br)cc1F)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15BrFNO4/c1-11(17(22)20-13-5-3-2-4-6-13)24-16(21)10-23-15-8-7-12(18)9-14(15)19/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyPURAMIKQBVVTNC-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 46619358
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981984
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854094
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764675
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 55417769
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527949
2-(4-bromo-2-fluorophenoxy)-N-(2-ethylphenyl)acetamide
CID 26036611
(2S)-2-(4-bromo-2-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 7695759
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977391
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855492

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate (CID 55326994) is (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate is CC(OC(=O)COc1ccc(Br)cc1F)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate?
The InChIKey is PURAMIKQBVVTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-11(17(22)20-13-5-3-2-4-6-13)24-16(21)10-23-15-8-7-12(18)9-14(15)19/h2-9,11H,10H2,1H3,(H,20,22).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate?
(1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate has a molecular weight of 396.21 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 2-(4-bromo-2-fluorophenoxy)acetate is sourced from PubChem (CID 55326994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).