[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate

C16H13F2NO4 — CID 41291578

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H13F2NO4/c1-9(23-16(22)10-3-2-4-12(20)7-10)15(21)19-14-6-5-11(17)8-13(14)18/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1
InChIKeySQDSMRMQKUXYFZ-VIFPVBQESA-N
MW321.28 g/mol
LogP2.85
Rot. Bonds4

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate (PubChem CID 41291578) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
PubChem CID41291578
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H13F2NO4/c1-9(23-16(22)10-3-2-4-12(20)7-10)15(21)19-14-6-5-11(17)8-13(14)18/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1
InChIKeySQDSMRMQKUXYFZ-VIFPVBQESA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
CID 55421802
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483574
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449852
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate (CID 41291578) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate is C[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The InChIKey is SQDSMRMQKUXYFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F2NO4/c1-9(23-16(22)10-3-2-4-12(20)7-10)15(21)19-14-6-5-11(17)8-13(14)18/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate has a molecular weight of 321.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate is sourced from PubChem (CID 41291578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).