[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C17H12BrFN2O3 — CID 8837449

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H12BrFN2O3/c1-10(16(22)21-13-4-2-3-11(7-13)9-20)24-17(23)14-6-5-12(19)8-15(14)18/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyKJUHBHUCGNAOGG-JTQLQIEISA-N
MW391.20 g/mol
LogP3.64
Rot. Bonds4

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8837449) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8837449
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H12BrFN2O3/c1-10(16(22)21-13-4-2-3-11(7-13)9-20)24-17(23)14-6-5-12(19)8-15(14)18/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyKJUHBHUCGNAOGG-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

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55393655
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442201
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8762646
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8837449) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is KJUHBHUCGNAOGG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c1-10(16(22)21-13-4-2-3-11(7-13)9-20)24-17(23)14-6-5-12(19)8-15(14)18/h2-8,10H,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-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-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).