[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate

C17H15BrFNO4 — CID 46619358

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
SMILESCC(OC(=O)COc1cccc(Br)c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H15BrFNO4/c1-11(17(22)20-14-6-3-5-13(19)9-14)24-16(21)10-23-15-7-2-4-12(18)8-15/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyCKEGREPQQRNPGW-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.54
Rot. Bonds6

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate (PubChem CID 46619358) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
PubChem CID46619358
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
SMILESCC(OC(=O)COc1cccc(Br)c1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H15BrFNO4/c1-11(17(22)20-14-6-3-5-13(19)9-14)24-16(21)10-23-15-7-2-4-12(18)8-15/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyCKEGREPQQRNPGW-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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733486
N-(3-bromophenyl)-2-(3-fluorophenoxy)propanamide
CID 47119298
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914750
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 55417769
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7970509
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7902922

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate (CID 46619358) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate is CC(OC(=O)COc1cccc(Br)c1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
The InChIKey is CKEGREPQQRNPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-11(17(22)20-14-6-3-5-13(19)9-14)24-16(21)10-23-15-7-2-4-12(18)8-15/h2-9,11H,10H2,1H3,(H,20,22).
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)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-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 46619358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).