[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate

C19H19F2NO3 — CID 8537940

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C19H19F2NO3/c1-12(2)9-13-3-5-14(6-4-13)19(24)25-11-18(23)22-17-10-15(20)7-8-16(17)21/h3-8,10,12H,9,11H2,1-2H3,(H,22,23)
InChIKeyLXLSNAHWCOBNEF-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.96
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate (PubChem CID 8537940) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
PubChem CID8537940
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C19H19F2NO3/c1-12(2)9-13-3-5-14(6-4-13)19(24)25-11-18(23)22-17-10-15(20)7-8-16(17)21/h3-8,10,12H,9,11H2,1-2H3,(H,22,23)
InChIKeyLXLSNAHWCOBNEF-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860704
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712087
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986241
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-methoxybenzoate
CID 2510209
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538268
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587626
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate (CID 8537940) is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate is CC(C)Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
The InChIKey is LXLSNAHWCOBNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-12(2)9-13-3-5-14(6-4-13)19(24)25-11-18(23)22-17-10-15(20)7-8-16(17)21/h3-8,10,12H,9,11H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate has a molecular weight of 347.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate is sourced from PubChem (CID 8537940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).