[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

C17H14ClF2NO3 — CID 8625467

IUPAC[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)cc1F
InChIInChI=1S/C17H14ClF2NO3/c1-9-3-5-12(8-15(9)20)21-16(22)10(2)24-17(23)13-7-11(18)4-6-14(13)19/h3-8,10H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyXUFQOEIMZUYZDL-JTQLQIEISA-N
MW353.75 g/mol
LogP4.11
Rot. Bonds4

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (PubChem CID 8625467) has the molecular formula C17H14ClF2NO3 and a molecular weight of 353.75 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
PubChem CID8625467
Molecular FormulaC17H14ClF2NO3
Molecular Weight353.75 g/mol
Exact Mass353.06
IUPAC Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)cc1F
InChIInChI=1S/C17H14ClF2NO3/c1-9-3-5-12(8-15(9)20)21-16(22)10(2)24-17(23)13-7-11(18)4-6-14(13)19/h3-8,10H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyXUFQOEIMZUYZDL-JTQLQIEISA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942966
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549791
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976099
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938861
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (CID 8625467) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)cc1F.
What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The InChIKey is XUFQOEIMZUYZDL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF2NO3/c1-9-3-5-12(8-15(9)20)21-16(22)10(2)24-17(23)13-7-11(18)4-6-14(13)19/h3-8,10H,1-2H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate has a molecular weight of 353.75 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8625467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).