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

C16H12BrF2NO3 — CID 8987164

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)ccc1Br)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H12BrF2NO3/c1-9(15(21)20-14-5-3-2-4-13(14)19)23-16(22)11-8-10(18)6-7-12(11)17/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyQBEZPFPSOSZLML-VIFPVBQESA-N
MW384.18 g/mol
LogP3.91
Rot. Bonds4

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

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (PubChem CID 8987164) has the molecular formula C16H12BrF2NO3 and a molecular weight of 384.18 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
PubChem CID8987164
Molecular FormulaC16H12BrF2NO3
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)ccc1Br)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H12BrF2NO3/c1-9(15(21)20-14-5-3-2-4-13(14)19)23-16(22)11-8-10(18)6-7-12(11)17/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyQBEZPFPSOSZLML-VIFPVBQESA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987319
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 46795125
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611105
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (CID 8987164) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)ccc1Br)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The InChIKey is QBEZPFPSOSZLML-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12BrF2NO3/c1-9(15(21)20-14-5-3-2-4-13(14)19)23-16(22)11-8-10(18)6-7-12(11)17/h2-9H,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate has a molecular weight of 384.18 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).