[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate

C17H15BrFNO4 — CID 7791456

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H15BrFNO4/c1-11(17(22)20-14-6-2-12(18)3-7-14)24-16(21)10-23-15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyGPCBXOMVCLQPFU-NSHDSACASA-N
MW396.21 g/mol
LogP3.54
Rot. Bonds6

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate (PubChem CID 7791456) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
PubChem CID7791456
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H15BrFNO4/c1-11(17(22)20-14-6-2-12(18)3-7-14)24-16(21)10-23-15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyGPCBXOMVCLQPFU-NSHDSACASA-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

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7649771
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846078
(2R)-2-(4-bromophenoxy)-N-(4-fluorophenyl)propanamide
CID 7815653
N-(4-bromophenyl)-2-(4-fluorophenoxy)propanamide
CID 3305617
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 8601395
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854094
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 7844674
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 46619358

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate (CID 7791456) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate is C[C@H](OC(=O)COc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate?
The InChIKey is GPCBXOMVCLQPFU-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-11(17(22)20-14-6-2-12(18)3-7-14)24-16(21)10-23-15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-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 [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 7791456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).