[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C19H14F3NO4 — CID 8950692

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)oc2ccc(F)cc12
InChIInChI=1S/C19H14F3NO4/c1-9-12-8-11(20)6-7-15(12)27-17(9)19(25)26-10(2)18(24)23-16-13(21)4-3-5-14(16)22/h3-8,10H,1-2H3,(H,23,24)/t10-/m1/s1
InChIKeyXPLXOQZHPCGCIP-SNVBAGLBSA-N
MW377.32 g/mol
LogP4.34
Rot. Bonds4

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8950692) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8950692
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)oc2ccc(F)cc12
InChIInChI=1S/C19H14F3NO4/c1-9-12-8-11(20)6-7-15(12)27-17(9)19(25)26-10(2)18(24)23-16-13(21)4-3-5-14(16)22/h3-8,10H,1-2H3,(H,23,24)/t10-/m1/s1
InChIKeyXPLXOQZHPCGCIP-SNVBAGLBSA-N
XLogP4.34
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736736
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950802
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 55420447
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950914
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950534
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639379
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951065
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950844
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555431
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8950692) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)oc2ccc(F)cc12.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is XPLXOQZHPCGCIP-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H14F3NO4/c1-9-12-8-11(20)6-7-15(12)27-17(9)19(25)26-10(2)18(24)23-16-13(21)4-3-5-14(16)22/h3-8,10H,1-2H3,(H,23,24)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8950692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).