[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

C18H17F2NO3 — CID 7951419

IUPAC[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H17F2NO3/c1-3-12-4-7-14(8-5-12)21-17(22)11(2)24-18(23)15-9-6-13(19)10-16(15)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeySTUXOHLFTPKBHD-LLVKDONJSA-N
MW333.33 g/mol
LogP3.71
Rot. Bonds5

About [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (PubChem CID 7951419) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
PubChem CID7951419
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H17F2NO3/c1-3-12-4-7-14(8-5-12)21-17(22)11(2)24-18(23)15-9-6-13(19)10-16(15)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeySTUXOHLFTPKBHD-LLVKDONJSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
[(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
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567381
[1-(4-ethylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23798851
[(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
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7608993
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (CID 7951419) is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The canonical SMILES for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The InChIKey is STUXOHLFTPKBHD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-3-12-4-7-14(8-5-12)21-17(22)11(2)24-18(23)15-9-6-13(19)10-16(15)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate has a molecular weight of 333.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is sourced from PubChem (CID 7951419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).