[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate

C18H17BrFNO3 — CID 9063100

IUPAC[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H17BrFNO3/c1-11-3-5-13(6-4-11)9-17(22)24-12(2)18(23)21-16-8-7-14(19)10-15(16)20/h3-8,10,12H,9H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyXYCXFDXYQYMGCW-LBPRGKRZSA-N
MW394.24 g/mol
LogP4.01
Rot. Bonds5

About [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate

[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate (PubChem CID 9063100) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
PubChem CID9063100
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H17BrFNO3/c1-11-3-5-13(6-4-11)9-17(22)24-12(2)18(23)21-16-8-7-14(19)10-15(16)20/h3-8,10,12H,9H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyXYCXFDXYQYMGCW-LBPRGKRZSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)propanamide
CID 18084152
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylphenoxy)butanamide
CID 9179669
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55423633
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578082
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671963
N-(4-bromo-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 18084154
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate?
The IUPAC name of [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate (CID 9063100) is [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate?
The canonical SMILES for [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate?
The InChIKey is XYCXFDXYQYMGCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-11-3-5-13(6-4-11)9-17(22)24-12(2)18(23)21-16-8-7-14(19)10-15(16)20/h3-8,10,12H,9H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate?
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate has a molecular weight of 394.24 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 9063100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).