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

C19H16F5NO4 — CID 55484674

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H16F5NO4/c1-11(17(26)25-16-14(20)3-2-4-15(16)21)29-18(27)13-7-5-12(6-8-13)9-28-10-19(22,23)24/h2-8,11H,9-10H2,1H3,(H,25,26)
InChIKeyAPGAEURNQKXDML-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.23
Rot. Bonds7

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

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 55484674) has the molecular formula C19H16F5NO4 and a molecular weight of 417.33 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID55484674
Molecular FormulaC19H16F5NO4
Molecular Weight417.33 g/mol
Exact Mass417.10
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H16F5NO4/c1-11(17(26)25-16-14(20)3-2-4-15(16)21)29-18(27)13-7-5-12(6-8-13)9-28-10-19(22,23)24/h2-8,11H,9-10H2,1H3,(H,25,26)
InChIKeyAPGAEURNQKXDML-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55484582
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061418
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 46618582
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519033
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985951
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
N-(2-methyl-6-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46680510
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55541420

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 55484674) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is CC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is APGAEURNQKXDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO4/c1-11(17(26)25-16-14(20)3-2-4-15(16)21)29-18(27)13-7-5-12(6-8-13)9-28-10-19(22,23)24/h2-8,11H,9-10H2,1H3,(H,25,26).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 417.33 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 55484674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).