[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

C17H15F2NO3 — CID 2554772

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3/c1-10-3-6-13(7-4-10)20-16(21)11(2)23-17(22)14-8-5-12(18)9-15(14)19/h3-9,11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeySROSBHLKBGNUBK-NSHDSACASA-N
MW319.31 g/mol
LogP3.46
Rot. Bonds4

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (PubChem CID 2554772) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
PubChem CID2554772
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3/c1-10-3-6-13(7-4-10)20-16(21)11(2)23-17(22)14-8-5-12(18)9-15(14)19/h3-9,11H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeySROSBHLKBGNUBK-NSHDSACASA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951566
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2638001
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (CID 2554772) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The InChIKey is SROSBHLKBGNUBK-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-10-3-6-13(7-4-10)20-16(21)11(2)23-17(22)14-8-5-12(18)9-15(14)19/h3-9,11H,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate has a molecular weight of 319.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is sourced from PubChem (CID 2554772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).