[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

C19H19F2NO3 — CID 43048492

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C19H19F2NO3/c1-10-7-11(2)17(12(3)8-10)19(24)25-13(4)18(23)22-16-6-5-14(20)9-15(16)21/h5-9,13H,1-4H3,(H,22,23)
InChIKeyAPEIMTRZEOIMKH-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.07
Rot. Bonds4

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (PubChem CID 43048492) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
PubChem CID43048492
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C19H19F2NO3/c1-10-7-11(2)17(12(3)8-10)19(24)25-13(4)18(23)22-16-6-5-14(20)9-15(16)21/h5-9,13H,1-4H3,(H,22,23)
InChIKeyAPEIMTRZEOIMKH-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8958994
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17394543
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737879
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740445
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625552
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate (CID 43048492) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c(C)c1.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
The InChIKey is APEIMTRZEOIMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-10-7-11(2)17(12(3)8-10)19(24)25-13(4)18(23)22-16-6-5-14(20)9-15(16)21/h5-9,13H,1-4H3,(H,22,23).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate has a molecular weight of 347.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 43048492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).