[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate

C17H12BrFN2O3 — CID 8803561

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1F)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12BrFN2O3/c1-10(16(22)21-15-5-3-2-4-11(15)9-20)24-17(23)13-8-12(18)6-7-14(13)19/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyXBRIYIRSYJDPCW-JTQLQIEISA-N
MW391.20 g/mol
LogP3.64
Rot. Bonds4

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate (PubChem CID 8803561) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
PubChem CID8803561
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1F)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H12BrFN2O3/c1-10(16(22)21-15-5-3-2-4-11(15)9-20)24-17(23)13-8-12(18)6-7-14(13)19/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyXBRIYIRSYJDPCW-JTQLQIEISA-N
XLogP3.64
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate with MolForge

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 8701979
(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
CID 55338939
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate (CID 8803561) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate is C[C@H](OC(=O)c1cc(Br)ccc1F)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
The InChIKey is XBRIYIRSYJDPCW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c1-10(16(22)21-15-5-3-2-4-11(15)9-20)24-17(23)13-8-12(18)6-7-14(13)19/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate has a molecular weight of 391.20 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 8803561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).