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

C16H12BrClFNO3 — CID 7762534

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H12BrClFNO3/c1-9(15(21)20-14-5-3-2-4-13(14)19)23-16(22)11-8-10(17)6-7-12(11)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyAQCDECVMDUVPAO-VIFPVBQESA-N
MW400.63 g/mol
LogP4.43
Rot. Bonds4

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

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (PubChem CID 7762534) has the molecular formula C16H12BrClFNO3 and a molecular weight of 400.63 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
PubChem CID7762534
Molecular FormulaC16H12BrClFNO3
Molecular Weight400.63 g/mol
Exact Mass398.97
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H12BrClFNO3/c1-9(15(21)20-14-5-3-2-4-13(14)19)23-16(22)11-8-10(17)6-7-12(11)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1
InChIKeyAQCDECVMDUVPAO-VIFPVBQESA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 46789992
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42997618
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524618
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9105832

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (CID 7762534) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is C[C@H](OC(=O)c1cc(Br)ccc1Cl)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The InChIKey is AQCDECVMDUVPAO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12BrClFNO3/c1-9(15(21)20-14-5-3-2-4-13(14)19)23-16(22)11-8-10(17)6-7-12(11)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate has a molecular weight of 400.63 g/mol, XLogP of 4.43, 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] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 7762534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).